methane;methyl 4-(bromomethyl)benzoate;methyl 4-(phenoxymethyl)benzoate;phenol;4-(phenoxymethyl)benzoic acid;2-[4-(phenoxymethyl)phenyl]-1H-imidazo[4,5-b]pyridine;pyridine-2,3-diamine

C73H83BrN6O10 — CID 160905694

IUPACmethane;methyl 4-(bromomethyl)benzoate;methyl 4-(phenoxymethyl)benzoate;phenol;4-(phenoxymethyl)benzoic acid;2-[4-(phenoxymethyl)phenyl]-1H-imidazo[4,5-b]pyridine;pyridine-2,3-diamine
SMILESC.C.C.C.C.COC(=O)c1ccc(CBr)cc1.COC(=O)c1ccc(COc2ccccc2)cc1.Nc1cccnc1N.O=C(O)c1ccc(COc2ccccc2)cc1.Oc1ccccc1.c1ccc(OCc2ccc(-c3nc4ncccc4[nH]3)cc2)cc1
InChIInChI=1S/C19H15N3O.C15H14O3.C14H12O3.C9H9BrO2.C6H6O.C5H7N3.5CH4/c1-2-5-16(6-3-1)23-13-14-8-10-15(11-9-14)18-21-17-7-4-12-20-19(17)22-18;1-17-15(16)13-9-7-12(8-10-13)11-18-14-5-3-2-4-6-14;15-14(16)12-8-6-11(7-9-12)10-17-13-4-2-1-3-5-13;1-12-9(11)8-4-2-7(6-10)3-5-8;7-6-4-2-1-3-5-6;6-4-2-1-3-8-5(4)7;;;;;/h1-12H,13H2,(H,20,21,22);2-10H,11H2,1H3;1-9H,10H2,(H,15,16);2-5H,6H2,1H3;1-5,7H;1-3H,6H2,(H2,7,8);5*1H4
InChIKeySQCMRKCDCMVWGV-UHFFFAOYSA-N
MW1284.40 g/mol
LogP17.41
Rot. Bonds14

About methane;methyl 4-(bromomethyl)benzoate;methyl 4-(phenoxymethyl)benzoate;phenol;4-(phenoxymethyl)benzoic acid;2-[4-(phenoxymethyl)phenyl]-1H-imidazo[4,5-b]pyridine;pyridine-2,3-diamine

methane;methyl 4-(bromomethyl)benzoate;methyl 4-(phenoxymethyl)benzoate;phenol;4-(phenoxymethyl)benzoic acid;2-[4-(phenoxymethyl)phenyl]-1H-imidazo[4,5-b]pyridine;pyridine-2,3-diamine (PubChem CID 160905694) has the molecular formula C73H83BrN6O10 and a molecular weight of 1284.40 g/mol. Its IUPAC name is methane;methyl 4-(bromomethyl)benzoate;methyl 4-(phenoxymethyl)benzoate;phenol;4-(phenoxymethyl)benzoic acid;2-[4-(phenoxymethyl)phenyl]-1H-imidazo[4,5-b]pyridine;pyridine-2,3-diamine.

Molecular Properties

Compound Namemethane;methyl 4-(bromomethyl)benzoate;methyl 4-(phenoxymethyl)benzoate;phenol;4-(phenoxymethyl)benzoic acid;2-[4-(phenoxymethyl)phenyl]-1H-imidazo[4,5-b]pyridine;pyridine-2,3-diamine
PubChem CID160905694
Molecular FormulaC73H83BrN6O10
Molecular Weight1284.40 g/mol
Exact Mass1282.54
IUPAC Namemethane;methyl 4-(bromomethyl)benzoate;methyl 4-(phenoxymethyl)benzoate;phenol;4-(phenoxymethyl)benzoic acid;2-[4-(phenoxymethyl)phenyl]-1H-imidazo[4,5-b]pyridine;pyridine-2,3-diamine
SMILESC.C.C.C.C.COC(=O)c1ccc(CBr)cc1.COC(=O)c1ccc(COc2ccccc2)cc1.Nc1cccnc1N.O=C(O)c1ccc(COc2ccccc2)cc1.Oc1ccccc1.c1ccc(OCc2ccc(-c3nc4ncccc4[nH]3)cc2)cc1
InChIInChI=1S/C19H15N3O.C15H14O3.C14H12O3.C9H9BrO2.C6H6O.C5H7N3.5CH4/c1-2-5-16(6-3-1)23-13-14-8-10-15(11-9-14)18-21-17-7-4-12-20-19(17)22-18;1-17-15(16)13-9-7-12(8-10-13)11-18-14-5-3-2-4-6-14;15-14(16)12-8-6-11(7-9-12)10-17-13-4-2-1-3-5-13;1-12-9(11)8-4-2-7(6-10)3-5-8;7-6-4-2-1-3-5-6;6-4-2-1-3-8-5(4)7;;;;;/h1-12H,13H2,(H,20,21,22);2-10H,11H2,1H3;1-9H,10H2,(H,15,16);2-5H,6H2,1H3;1-5,7H;1-3H,6H2,(H2,7,8);5*1H4
InChIKeySQCMRKCDCMVWGV-UHFFFAOYSA-N
XLogP17.41
TPSA244.32 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001284.40
LogP ≤ 517.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze methane;methyl 4-(bromomethyl)benzoate;methyl 4-(phenoxymethyl)benzoate;phenol;4-(phenoxymethyl)benzoic acid;2-[4-(phenoxymethyl)phenyl]-1H-imidazo[4,5-b]pyridine;pyridine-2,3-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of methane;methyl 4-(bromomethyl)benzoate;methyl 4-(phenoxymethyl)benzoate;phenol;4-(phenoxymethyl)benzoic acid;2-[4-(phenoxymethyl)phenyl]-1H-imidazo[4,5-b]pyridine;pyridine-2,3-diamine?
The IUPAC name of methane;methyl 4-(bromomethyl)benzoate;methyl 4-(phenoxymethyl)benzoate;phenol;4-(phenoxymethyl)benzoic acid;2-[4-(phenoxymethyl)phenyl]-1H-imidazo[4,5-b]pyridine;pyridine-2,3-diamine (CID 160905694) is methane;methyl 4-(bromomethyl)benzoate;methyl 4-(phenoxymethyl)benzoate;phenol;4-(phenoxymethyl)benzoic acid;2-[4-(phenoxymethyl)phenyl]-1H-imidazo[4,5-b]pyridine;pyridine-2,3-diamine.
What is the SMILES notation for methane;methyl 4-(bromomethyl)benzoate;methyl 4-(phenoxymethyl)benzoate;phenol;4-(phenoxymethyl)benzoic acid;2-[4-(phenoxymethyl)phenyl]-1H-imidazo[4,5-b]pyridine;pyridine-2,3-diamine?
The canonical SMILES for methane;methyl 4-(bromomethyl)benzoate;methyl 4-(phenoxymethyl)benzoate;phenol;4-(phenoxymethyl)benzoic acid;2-[4-(phenoxymethyl)phenyl]-1H-imidazo[4,5-b]pyridine;pyridine-2,3-diamine is C.C.C.C.C.COC(=O)c1ccc(CBr)cc1.COC(=O)c1ccc(COc2ccccc2)cc1.Nc1cccnc1N.O=C(O)c1ccc(COc2ccccc2)cc1.Oc1ccccc1.c1ccc(OCc2ccc(-c3nc4ncccc4[nH]3)cc2)cc1.
What is the InChIKey of methane;methyl 4-(bromomethyl)benzoate;methyl 4-(phenoxymethyl)benzoate;phenol;4-(phenoxymethyl)benzoic acid;2-[4-(phenoxymethyl)phenyl]-1H-imidazo[4,5-b]pyridine;pyridine-2,3-diamine?
The InChIKey is SQCMRKCDCMVWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O.C15H14O3.C14H12O3.C9H9BrO2.C6H6O.C5H7N3.5CH4/c1-2-5-16(6-3-1)23-13-14-8-10-15(11-9-14)18-21-17-7-4-12-20-19(17)22-18;1-17-15(16)13-9-7-12(8-10-13)11-18-14-5-3-2-4-6-14;15-14(16)12-8-6-11(7-9-12)10-17-13-4-2-1-3-5-13;1-12-9(11)8-4-2-7(6-10)3-5-8;7-6-4-2-1-3-5-6;6-4-2-1-3-8-5(4)7;;;;;/h1-12H,13H2,(H,20,21,22);2-10H,11H2,1H3;1-9H,10H2,(H,15,16);2-5H,6H2,1H3;1-5,7H;1-3H,6H2,(H2,7,8);5*1H4.
What are the key properties of methane;methyl 4-(bromomethyl)benzoate;methyl 4-(phenoxymethyl)benzoate;phenol;4-(phenoxymethyl)benzoic acid;2-[4-(phenoxymethyl)phenyl]-1H-imidazo[4,5-b]pyridine;pyridine-2,3-diamine?
methane;methyl 4-(bromomethyl)benzoate;methyl 4-(phenoxymethyl)benzoate;phenol;4-(phenoxymethyl)benzoic acid;2-[4-(phenoxymethyl)phenyl]-1H-imidazo[4,5-b]pyridine;pyridine-2,3-diamine has a molecular weight of 1284.40 g/mol, XLogP of 17.41, 14 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methyl 4-(bromomethyl)benzoate;methyl 4-(phenoxymethyl)benzoate;phenol;4-(phenoxymethyl)benzoic acid;2-[4-(phenoxymethyl)phenyl]-1H-imidazo[4,5-b]pyridine;pyridine-2,3-diamine is sourced from PubChem (CID 160905694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).