2-cyano-6-methyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonylpyridine-3-carboxylic acid

C18H15N3O6 — CID 10316994

IUPAC2-cyano-6-methyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonylpyridine-3-carboxylic acid
SMILESCc1nc(C#N)c(C(=O)O)c(-c2cccc([N+](=O)[O-])c2)c1C(=O)OC(C)C
InChIInChI=1S/C18H15N3O6/c1-9(2)27-18(24)14-10(3)20-13(8-19)16(17(22)23)15(14)11-5-4-6-12(7-11)21(25)26/h4-7,9H,1-3H3,(H,22,23)
InChIKeyNNKFMGQCFCVKGJ-UHFFFAOYSA-N
MW369.33 g/mol
LogP3.10
Rot. Bonds5

About 2-cyano-6-methyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonylpyridine-3-carboxylic acid

2-cyano-6-methyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonylpyridine-3-carboxylic acid (PubChem CID 10316994) has the molecular formula C18H15N3O6 and a molecular weight of 369.33 g/mol. Its IUPAC name is 2-cyano-6-methyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-cyano-6-methyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonylpyridine-3-carboxylic acid
PubChem CID10316994
Molecular FormulaC18H15N3O6
Molecular Weight369.33 g/mol
Exact Mass369.10
IUPAC Name2-cyano-6-methyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonylpyridine-3-carboxylic acid
SMILESCc1nc(C#N)c(C(=O)O)c(-c2cccc([N+](=O)[O-])c2)c1C(=O)OC(C)C
InChIInChI=1S/C18H15N3O6/c1-9(2)27-18(24)14-10(3)20-13(8-19)16(17(22)23)15(14)11-5-4-6-12(7-11)21(25)26/h4-7,9H,1-3H3,(H,22,23)
InChIKeyNNKFMGQCFCVKGJ-UHFFFAOYSA-N
XLogP3.10
TPSA143.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.33
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-(acetyloxymethyl)-2-cyano-4-(3-nitrophenyl)-5-propan-2-yloxycarbonylpyridine-3-carboxylic acid
CID 10410253
2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylic acid;methanol
CID 158238008
5-O-(2-methoxy-2-oxoethyl) 3-O-propan-2-yl 2-methyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate
CID 91748590
5-[1-(2-chloroethyl)cyclopentyl]oxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylic acid;nitric acid
CID 160585410
2-methoxy-4-methyl-6-(3-nitrophenyl)pyrimidine-5-carboxylic acid
CID 21077787
bis(2-propoxyethyl) 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate
CID 14686765
2-O,8-O-dimethyl 6-O-propan-2-yl 3,5-dimethyl-7-(3-nitrophenyl)indolizine-2,6,8-tricarboxylate
CID 101187120
ethyl 2-(chloromethyl)-5-cyano-6-methyl-4-(3-nitrophenyl)pyridine-3-carboxylate
CID 19857278
2-[[2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyloxy-3-pyridinyl]oxycarbonyloxy]ethyl acetate
CID 70471352
2,4,6-trimethyl-3-(3-nitrophenyl)pyridine
CID 141175511
3-O-(2-methoxyethyl) 5-O-(3-phenylpropyl) 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate
CID 139592469
5-O-methyl 3-O-(oxolan-2-ylmethyl) 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate
CID 22898671

Frequently Asked Questions

What is the IUPAC name of 2-cyano-6-methyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonylpyridine-3-carboxylic acid?
The IUPAC name of 2-cyano-6-methyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonylpyridine-3-carboxylic acid (CID 10316994) is 2-cyano-6-methyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-cyano-6-methyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonylpyridine-3-carboxylic acid?
The canonical SMILES for 2-cyano-6-methyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonylpyridine-3-carboxylic acid is Cc1nc(C#N)c(C(=O)O)c(-c2cccc([N+](=O)[O-])c2)c1C(=O)OC(C)C.
What is the InChIKey of 2-cyano-6-methyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonylpyridine-3-carboxylic acid?
The InChIKey is NNKFMGQCFCVKGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O6/c1-9(2)27-18(24)14-10(3)20-13(8-19)16(17(22)23)15(14)11-5-4-6-12(7-11)21(25)26/h4-7,9H,1-3H3,(H,22,23).
What are the key properties of 2-cyano-6-methyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonylpyridine-3-carboxylic acid?
2-cyano-6-methyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonylpyridine-3-carboxylic acid has a molecular weight of 369.33 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-6-methyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonylpyridine-3-carboxylic acid is sourced from PubChem (CID 10316994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).