5-[1-(2-chloroethyl)cyclopentyl]oxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylic acid;nitric acid

C22H24ClN3O9 — CID 160585410

IUPAC5-[1-(2-chloroethyl)cyclopentyl]oxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylic acid;nitric acid
SMILESCc1nc(C)c(C(=O)OC2(CCCl)CCCC2)c(-c2cccc([N+](=O)[O-])c2)c1C(=O)O.O=[N+]([O-])O
InChIInChI=1S/C22H23ClN2O6.HNO3/c1-13-17(20(26)27)19(15-6-5-7-16(12-15)25(29)30)18(14(2)24-13)21(28)31-22(10-11-23)8-3-4-9-22;2-1(3)4/h5-7,12H,3-4,8-11H2,1-2H3,(H,26,27);(H,2,3,4)
InChIKeyHHIGLQMHDQTDHG-UHFFFAOYSA-N
MW509.90 g/mol
LogP4.72
Rot. Bonds7

About 5-[1-(2-chloroethyl)cyclopentyl]oxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylic acid;nitric acid

5-[1-(2-chloroethyl)cyclopentyl]oxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylic acid;nitric acid (PubChem CID 160585410) has the molecular formula C22H24ClN3O9 and a molecular weight of 509.90 g/mol. Its IUPAC name is 5-[1-(2-chloroethyl)cyclopentyl]oxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylic acid;nitric acid.

Molecular Properties

Compound Name5-[1-(2-chloroethyl)cyclopentyl]oxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylic acid;nitric acid
PubChem CID160585410
Molecular FormulaC22H24ClN3O9
Molecular Weight509.90 g/mol
Exact Mass509.12
IUPAC Name5-[1-(2-chloroethyl)cyclopentyl]oxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylic acid;nitric acid
SMILESCc1nc(C)c(C(=O)OC2(CCCl)CCCC2)c(-c2cccc([N+](=O)[O-])c2)c1C(=O)O.O=[N+]([O-])O
InChIInChI=1S/C22H23ClN2O6.HNO3/c1-13-17(20(26)27)19(15-6-5-7-16(12-15)25(29)30)18(14(2)24-13)21(28)31-22(10-11-23)8-3-4-9-22;2-1(3)4/h5-7,12H,3-4,8-11H2,1-2H3,(H,26,27);(H,2,3,4)
InChIKeyHHIGLQMHDQTDHG-UHFFFAOYSA-N
XLogP4.72
TPSA183.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.90
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylic acid;methanol
CID 158238008
methyl 5-(3-hydroxy-2,4-dioxa-3-phosphoniaspiro[5.5]undecan-3-yl)-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylate
CID 56639492
3-O-(2-methoxyethyl) 5-O-(3-phenylpropyl) 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate
CID 139592469
2-cyano-6-methyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonylpyridine-3-carboxylic acid
CID 10316994
3-O-[(3R)-1-benzylpiperidin-3-yl] 5-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate
CID 129320038
bis(2-propoxyethyl) 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate
CID 14686765
5-O-methyl 3-O-(oxolan-2-ylmethyl) 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate
CID 22898671
2-methoxy-4-methyl-6-(3-nitrophenyl)pyrimidine-5-carboxylic acid
CID 21077787
ethyl 2-methyl-4-(3-nitrophenyl)-6-phenylpyridine-3-carboxylate
CID 10248079
hydroxy-[5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-3-pyridinyl]-bis(oxolan-2-ylmethoxy)phosphanium
CID 56626213
di(hexan-3-yloxy)-hydroxy-[5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-3-pyridinyl]phosphanium
CID 56624238
2,4,6-trimethyl-3-(3-nitrophenyl)pyridine
CID 141175511

Frequently Asked Questions

What is the IUPAC name of 5-[1-(2-chloroethyl)cyclopentyl]oxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylic acid;nitric acid?
The IUPAC name of 5-[1-(2-chloroethyl)cyclopentyl]oxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylic acid;nitric acid (CID 160585410) is 5-[1-(2-chloroethyl)cyclopentyl]oxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylic acid;nitric acid.
What is the SMILES notation for 5-[1-(2-chloroethyl)cyclopentyl]oxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylic acid;nitric acid?
The canonical SMILES for 5-[1-(2-chloroethyl)cyclopentyl]oxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylic acid;nitric acid is Cc1nc(C)c(C(=O)OC2(CCCl)CCCC2)c(-c2cccc([N+](=O)[O-])c2)c1C(=O)O.O=[N+]([O-])O.
What is the InChIKey of 5-[1-(2-chloroethyl)cyclopentyl]oxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylic acid;nitric acid?
The InChIKey is HHIGLQMHDQTDHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O6.HNO3/c1-13-17(20(26)27)19(15-6-5-7-16(12-15)25(29)30)18(14(2)24-13)21(28)31-22(10-11-23)8-3-4-9-22;2-1(3)4/h5-7,12H,3-4,8-11H2,1-2H3,(H,26,27);(H,2,3,4).
What are the key properties of 5-[1-(2-chloroethyl)cyclopentyl]oxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylic acid;nitric acid?
5-[1-(2-chloroethyl)cyclopentyl]oxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylic acid;nitric acid has a molecular weight of 509.90 g/mol, XLogP of 4.72, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2-chloroethyl)cyclopentyl]oxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylic acid;nitric acid is sourced from PubChem (CID 160585410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).