2-amino-4-(3-cyano-4-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid

C14H8N4O7 — CID 169407285

IUPAC2-amino-4-(3-cyano-4-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESN#Cc1cc(-c2c(C(=O)O)c(N)[nH]c(=O)c2C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H8N4O7/c15-4-6-3-5(1-2-7(6)18(24)25)8-9(13(20)21)11(16)17-12(19)10(8)14(22)23/h1-3H,(H,20,21)(H,22,23)(H3,16,17,19)
InChIKeyDMHJYNFDZNBXBF-UHFFFAOYSA-N
MW344.24 g/mol
LogP0.80
Rot. Bonds4

About 2-amino-4-(3-cyano-4-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid

2-amino-4-(3-cyano-4-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid (PubChem CID 169407285) has the molecular formula C14H8N4O7 and a molecular weight of 344.24 g/mol. Its IUPAC name is 2-amino-4-(3-cyano-4-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name2-amino-4-(3-cyano-4-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
PubChem CID169407285
Molecular FormulaC14H8N4O7
Molecular Weight344.24 g/mol
Exact Mass344.04
IUPAC Name2-amino-4-(3-cyano-4-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESN#Cc1cc(-c2c(C(=O)O)c(N)[nH]c(=O)c2C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H8N4O7/c15-4-6-3-5(1-2-7(6)18(24)25)8-9(13(20)21)11(16)17-12(19)10(8)14(22)23/h1-3H,(H,20,21)(H,22,23)(H3,16,17,19)
InChIKeyDMHJYNFDZNBXBF-UHFFFAOYSA-N
XLogP0.80
TPSA200.41 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.24
LogP ≤ 50.80
H-Bond Donors ≤ 54
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

2-amino-4-(4-cyano-3-methylphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405432
2-amino-4-(3-chloro-4-cyanophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407296
2-amino-4-(2,4-dihydroxy-5-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406889
2-amino-4-(3-nitro-4-phenylmethoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407588
2-amino-4-[4-(2-methoxy-2-oxoethoxy)-3-nitrophenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406878
2-amino-4-[3-(2,4-dinitrophenoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406905
2-amino-4-(4,5-dichloro-2-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407228
2-amino-4-(4-bromo-2-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405168
2-amino-4-(3,5-dihydroxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405328
2-amino-4-(2,3-dimethoxy-6-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405937
2-amino-4-(3-bromo-4-carboxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407841
2-amino-4-(3-chloro-4-methylphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405280

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3-cyano-4-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The IUPAC name of 2-amino-4-(3-cyano-4-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid (CID 169407285) is 2-amino-4-(3-cyano-4-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 2-amino-4-(3-cyano-4-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The canonical SMILES for 2-amino-4-(3-cyano-4-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid is N#Cc1cc(-c2c(C(=O)O)c(N)[nH]c(=O)c2C(=O)O)ccc1[N+](=O)[O-].
What is the InChIKey of 2-amino-4-(3-cyano-4-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The InChIKey is DMHJYNFDZNBXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N4O7/c15-4-6-3-5(1-2-7(6)18(24)25)8-9(13(20)21)11(16)17-12(19)10(8)14(22)23/h1-3H,(H,20,21)(H,22,23)(H3,16,17,19).
What are the key properties of 2-amino-4-(3-cyano-4-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
2-amino-4-(3-cyano-4-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid has a molecular weight of 344.24 g/mol, XLogP of 0.80, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3-cyano-4-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 169407285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).