benzoic acid;2-chloro-6-methylpyridine-4-carboxylic acid;2-ethylbenzoic acid;2-hydroxybenzoic acid;methane;2-methylbenzoic acid;bis(3-methylbenzoic acid);bis(4-methylbenzoic acid);6-methylpyridine-3-carboxylic acid;2-phenylmethoxybenzoic acid;2-propanoyloxybenzoic acid;pyridine-3-carboxylic acid

C117H120ClN3O32 — CID 159570313

IUPACbenzoic acid;2-chloro-6-methylpyridine-4-carboxylic acid;2-ethylbenzoic acid;2-hydroxybenzoic acid;methane;2-methylbenzoic acid;bis(3-methylbenzoic acid);bis(4-methylbenzoic acid);6-methylpyridine-3-carboxylic acid;2-phenylmethoxybenzoic acid;2-propanoyloxybenzoic acid;pyridine-3-carboxylic acid
SMILESC.C.C.CCC(=O)Oc1ccccc1C(=O)O.CCc1ccccc1C(=O)O.Cc1cc(C(=O)O)cc(Cl)n1.Cc1ccc(C(=O)O)cc1.Cc1ccc(C(=O)O)cc1.Cc1ccc(C(=O)O)cn1.Cc1cccc(C(=O)O)c1.Cc1cccc(C(=O)O)c1.Cc1ccccc1C(=O)O.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1O.O=C(O)c1ccccc1OCc1ccccc1.O=C(O)c1cccnc1
InChIInChI=1S/C14H12O3.C10H10O4.C9H10O2.5C8H8O2.C7H6ClNO2.C7H7NO2.C7H6O3.2C7H6O2.C6H5NO2.3CH4/c15-14(16)12-8-4-5-9-13(12)17-10-11-6-2-1-3-7-11;1-2-9(11)14-8-6-4-3-5-7(8)10(12)13;1-2-7-5-3-4-6-8(7)9(10)11;2*1-6-2-4-7(5-3-6)8(9)10;2*1-6-3-2-4-7(5-6)8(9)10;1-6-4-2-3-5-7(6)8(9)10;1-4-2-5(7(10)11)3-6(8)9-4;1-5-2-3-6(4-8-5)7(9)10;8-6-4-2-1-3-5(6)7(9)10;2*8-7(9)6-4-2-1-3-5-6;8-6(9)5-2-1-3-7-4-5;;;/h1-9H,10H2,(H,15,16);3-6H,2H2,1H3,(H,12,13);3-6H,2H2,1H3,(H,10,11);5*2-5H,1H3,(H,9,10);2-3H,1H3,(H,10,11);2-4H,1H3,(H,9,10);1-4,8H,(H,9,10);2*1-5H,(H,8,9);1-4H,(H,8,9);3*1H4
InChIKeyMHSNTBBIRXRCME-UHFFFAOYSA-N
MW2115.69 g/mol
LogP24.46
Rot. Bonds20

About benzoic acid;2-chloro-6-methylpyridine-4-carboxylic acid;2-ethylbenzoic acid;2-hydroxybenzoic acid;methane;2-methylbenzoic acid;bis(3-methylbenzoic acid);bis(4-methylbenzoic acid);6-methylpyridine-3-carboxylic acid;2-phenylmethoxybenzoic acid;2-propanoyloxybenzoic acid;pyridine-3-carboxylic acid

benzoic acid;2-chloro-6-methylpyridine-4-carboxylic acid;2-ethylbenzoic acid;2-hydroxybenzoic acid;methane;2-methylbenzoic acid;bis(3-methylbenzoic acid);bis(4-methylbenzoic acid);6-methylpyridine-3-carboxylic acid;2-phenylmethoxybenzoic acid;2-propanoyloxybenzoic acid;pyridine-3-carboxylic acid (PubChem CID 159570313) has the molecular formula C117H120ClN3O32 and a molecular weight of 2115.69 g/mol. Its IUPAC name is benzoic acid;2-chloro-6-methylpyridine-4-carboxylic acid;2-ethylbenzoic acid;2-hydroxybenzoic acid;methane;2-methylbenzoic acid;bis(3-methylbenzoic acid);bis(4-methylbenzoic acid);6-methylpyridine-3-carboxylic acid;2-phenylmethoxybenzoic acid;2-propanoyloxybenzoic acid;pyridine-3-carboxylic acid.

Molecular Properties

Compound Namebenzoic acid;2-chloro-6-methylpyridine-4-carboxylic acid;2-ethylbenzoic acid;2-hydroxybenzoic acid;methane;2-methylbenzoic acid;bis(3-methylbenzoic acid);bis(4-methylbenzoic acid);6-methylpyridine-3-carboxylic acid;2-phenylmethoxybenzoic acid;2-propanoyloxybenzoic acid;pyridine-3-carboxylic acid
PubChem CID159570313
Molecular FormulaC117H120ClN3O32
Molecular Weight2115.69 g/mol
Exact Mass2113.75
IUPAC Namebenzoic acid;2-chloro-6-methylpyridine-4-carboxylic acid;2-ethylbenzoic acid;2-hydroxybenzoic acid;methane;2-methylbenzoic acid;bis(3-methylbenzoic acid);bis(4-methylbenzoic acid);6-methylpyridine-3-carboxylic acid;2-phenylmethoxybenzoic acid;2-propanoyloxybenzoic acid;pyridine-3-carboxylic acid
SMILESC.C.C.CCC(=O)Oc1ccccc1C(=O)O.CCc1ccccc1C(=O)O.Cc1cc(C(=O)O)cc(Cl)n1.Cc1ccc(C(=O)O)cc1.Cc1ccc(C(=O)O)cc1.Cc1ccc(C(=O)O)cn1.Cc1cccc(C(=O)O)c1.Cc1cccc(C(=O)O)c1.Cc1ccccc1C(=O)O.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1O.O=C(O)c1ccccc1OCc1ccccc1.O=C(O)c1cccnc1
InChIInChI=1S/C14H12O3.C10H10O4.C9H10O2.5C8H8O2.C7H6ClNO2.C7H7NO2.C7H6O3.2C7H6O2.C6H5NO2.3CH4/c15-14(16)12-8-4-5-9-13(12)17-10-11-6-2-1-3-7-11;1-2-9(11)14-8-6-4-3-5-7(8)10(12)13;1-2-7-5-3-4-6-8(7)9(10)11;2*1-6-2-4-7(5-3-6)8(9)10;2*1-6-3-2-4-7(5-6)8(9)10;1-6-4-2-3-5-7(6)8(9)10;1-4-2-5(7(10)11)3-6(8)9-4;1-5-2-3-6(4-8-5)7(9)10;8-6-4-2-1-3-5(6)7(9)10;2*8-7(9)6-4-2-1-3-5-6;8-6(9)5-2-1-3-7-4-5;;;/h1-9H,10H2,(H,15,16);3-6H,2H2,1H3,(H,12,13);3-6H,2H2,1H3,(H,10,11);5*2-5H,1H3,(H,9,10);2-3H,1H3,(H,10,11);2-4H,1H3,(H,9,10);1-4,8H,(H,9,10);2*1-5H,(H,8,9);1-4H,(H,8,9);3*1H4
InChIKeyMHSNTBBIRXRCME-UHFFFAOYSA-N
XLogP24.46
TPSA616.63 Ų
H-Bond Donors15
H-Bond Acceptors21
Rotatable Bonds20
Heavy Atoms153
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002115.69
LogP ≤ 524.46
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze benzoic acid;2-chloro-6-methylpyridine-4-carboxylic acid;2-ethylbenzoic acid;2-hydroxybenzoic acid;methane;2-methylbenzoic acid;bis(3-methylbenzoic acid);bis(4-methylbenzoic acid);6-methylpyridine-3-carboxylic acid;2-phenylmethoxybenzoic acid;2-propanoyloxybenzoic acid;pyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzoic acid;2-chloro-6-methylpyridine-4-carboxylic acid;2-ethylbenzoic acid;2-hydroxybenzoic acid;methane;2-methylbenzoic acid;bis(3-methylbenzoic acid);bis(4-methylbenzoic acid);6-methylpyridine-3-carboxylic acid;2-phenylmethoxybenzoic acid;2-propanoyloxybenzoic acid;pyridine-3-carboxylic acid?
The IUPAC name of benzoic acid;2-chloro-6-methylpyridine-4-carboxylic acid;2-ethylbenzoic acid;2-hydroxybenzoic acid;methane;2-methylbenzoic acid;bis(3-methylbenzoic acid);bis(4-methylbenzoic acid);6-methylpyridine-3-carboxylic acid;2-phenylmethoxybenzoic acid;2-propanoyloxybenzoic acid;pyridine-3-carboxylic acid (CID 159570313) is benzoic acid;2-chloro-6-methylpyridine-4-carboxylic acid;2-ethylbenzoic acid;2-hydroxybenzoic acid;methane;2-methylbenzoic acid;bis(3-methylbenzoic acid);bis(4-methylbenzoic acid);6-methylpyridine-3-carboxylic acid;2-phenylmethoxybenzoic acid;2-propanoyloxybenzoic acid;pyridine-3-carboxylic acid.
What is the SMILES notation for benzoic acid;2-chloro-6-methylpyridine-4-carboxylic acid;2-ethylbenzoic acid;2-hydroxybenzoic acid;methane;2-methylbenzoic acid;bis(3-methylbenzoic acid);bis(4-methylbenzoic acid);6-methylpyridine-3-carboxylic acid;2-phenylmethoxybenzoic acid;2-propanoyloxybenzoic acid;pyridine-3-carboxylic acid?
The canonical SMILES for benzoic acid;2-chloro-6-methylpyridine-4-carboxylic acid;2-ethylbenzoic acid;2-hydroxybenzoic acid;methane;2-methylbenzoic acid;bis(3-methylbenzoic acid);bis(4-methylbenzoic acid);6-methylpyridine-3-carboxylic acid;2-phenylmethoxybenzoic acid;2-propanoyloxybenzoic acid;pyridine-3-carboxylic acid is C.C.C.CCC(=O)Oc1ccccc1C(=O)O.CCc1ccccc1C(=O)O.Cc1cc(C(=O)O)cc(Cl)n1.Cc1ccc(C(=O)O)cc1.Cc1ccc(C(=O)O)cc1.Cc1ccc(C(=O)O)cn1.Cc1cccc(C(=O)O)c1.Cc1cccc(C(=O)O)c1.Cc1ccccc1C(=O)O.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1O.O=C(O)c1ccccc1OCc1ccccc1.O=C(O)c1cccnc1.
What is the InChIKey of benzoic acid;2-chloro-6-methylpyridine-4-carboxylic acid;2-ethylbenzoic acid;2-hydroxybenzoic acid;methane;2-methylbenzoic acid;bis(3-methylbenzoic acid);bis(4-methylbenzoic acid);6-methylpyridine-3-carboxylic acid;2-phenylmethoxybenzoic acid;2-propanoyloxybenzoic acid;pyridine-3-carboxylic acid?
The InChIKey is MHSNTBBIRXRCME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O3.C10H10O4.C9H10O2.5C8H8O2.C7H6ClNO2.C7H7NO2.C7H6O3.2C7H6O2.C6H5NO2.3CH4/c15-14(16)12-8-4-5-9-13(12)17-10-11-6-2-1-3-7-11;1-2-9(11)14-8-6-4-3-5-7(8)10(12)13;1-2-7-5-3-4-6-8(7)9(10)11;2*1-6-2-4-7(5-3-6)8(9)10;2*1-6-3-2-4-7(5-6)8(9)10;1-6-4-2-3-5-7(6)8(9)10;1-4-2-5(7(10)11)3-6(8)9-4;1-5-2-3-6(4-8-5)7(9)10;8-6-4-2-1-3-5(6)7(9)10;2*8-7(9)6-4-2-1-3-5-6;8-6(9)5-2-1-3-7-4-5;;;/h1-9H,10H2,(H,15,16);3-6H,2H2,1H3,(H,12,13);3-6H,2H2,1H3,(H,10,11);5*2-5H,1H3,(H,9,10);2-3H,1H3,(H,10,11);2-4H,1H3,(H,9,10);1-4,8H,(H,9,10);2*1-5H,(H,8,9);1-4H,(H,8,9);3*1H4.
What are the key properties of benzoic acid;2-chloro-6-methylpyridine-4-carboxylic acid;2-ethylbenzoic acid;2-hydroxybenzoic acid;methane;2-methylbenzoic acid;bis(3-methylbenzoic acid);bis(4-methylbenzoic acid);6-methylpyridine-3-carboxylic acid;2-phenylmethoxybenzoic acid;2-propanoyloxybenzoic acid;pyridine-3-carboxylic acid?
benzoic acid;2-chloro-6-methylpyridine-4-carboxylic acid;2-ethylbenzoic acid;2-hydroxybenzoic acid;methane;2-methylbenzoic acid;bis(3-methylbenzoic acid);bis(4-methylbenzoic acid);6-methylpyridine-3-carboxylic acid;2-phenylmethoxybenzoic acid;2-propanoyloxybenzoic acid;pyridine-3-carboxylic acid has a molecular weight of 2115.69 g/mol, XLogP of 24.46, 20 rotatable bonds, 15 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;2-chloro-6-methylpyridine-4-carboxylic acid;2-ethylbenzoic acid;2-hydroxybenzoic acid;methane;2-methylbenzoic acid;bis(3-methylbenzoic acid);bis(4-methylbenzoic acid);6-methylpyridine-3-carboxylic acid;2-phenylmethoxybenzoic acid;2-propanoyloxybenzoic acid;pyridine-3-carboxylic acid is sourced from PubChem (CID 159570313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).