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

C13H7Cl2N3O7 — CID 169407228

IUPAC2-amino-4-(4,5-dichloro-2-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESNc1[nH]c(=O)c(C(=O)O)c(-c2cc(Cl)c(Cl)cc2[N+](=O)[O-])c1C(=O)O
InChIInChI=1S/C13H7Cl2N3O7/c14-4-1-3(6(18(24)25)2-5(4)15)7-8(12(20)21)10(16)17-11(19)9(7)13(22)23/h1-2H,(H,20,21)(H,22,23)(H3,16,17,19)
InChIKeyDDIVQYXUQQIFTN-UHFFFAOYSA-N
MW388.12 g/mol
LogP2.24
Rot. Bonds4

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

2-amino-4-(4,5-dichloro-2-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid (PubChem CID 169407228) has the molecular formula C13H7Cl2N3O7 and a molecular weight of 388.12 g/mol. Its IUPAC name is 2-amino-4-(4,5-dichloro-2-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name2-amino-4-(4,5-dichloro-2-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
PubChem CID169407228
Molecular FormulaC13H7Cl2N3O7
Molecular Weight388.12 g/mol
Exact Mass386.97
IUPAC Name2-amino-4-(4,5-dichloro-2-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESNc1[nH]c(=O)c(C(=O)O)c(-c2cc(Cl)c(Cl)cc2[N+](=O)[O-])c1C(=O)O
InChIInChI=1S/C13H7Cl2N3O7/c14-4-1-3(6(18(24)25)2-5(4)15)7-8(12(20)21)10(16)17-11(19)9(7)13(22)23/h1-2H,(H,20,21)(H,22,23)(H3,16,17,19)
InChIKeyDDIVQYXUQQIFTN-UHFFFAOYSA-N
XLogP2.24
TPSA176.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.12
LogP ≤ 52.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-bromo-2-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405168
2-amino-4-(2,4-dihydroxy-5-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406889
2-amino-4-(3-bromo-2-hydroxy-4-methyl-5-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405925
2-amino-4-(2-hydroxy-5-methoxy-3-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405883
2-amino-4-(2,4-dichloro-5-methylphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406073
2-amino-4-(2-hydroxy-3,6-dimethyl-5-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405949
2-amino-4-(3-cyano-4-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407285
2-amino-4-(5-chloro-2-hydroxy-4-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406915
2-amino-4-[2-nitro-3-(trifluoromethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407835
2-amino-4-(2-chloro-4-fluoro-5-methylphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407433
2-amino-4-(2-bromo-5,6-dimethoxy-3-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405936
2-amino-4-(2,3-dimethoxy-6-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405937

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4,5-dichloro-2-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The IUPAC name of 2-amino-4-(4,5-dichloro-2-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid (CID 169407228) is 2-amino-4-(4,5-dichloro-2-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 2-amino-4-(4,5-dichloro-2-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The canonical SMILES for 2-amino-4-(4,5-dichloro-2-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid is Nc1[nH]c(=O)c(C(=O)O)c(-c2cc(Cl)c(Cl)cc2[N+](=O)[O-])c1C(=O)O.
What is the InChIKey of 2-amino-4-(4,5-dichloro-2-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The InChIKey is DDIVQYXUQQIFTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl2N3O7/c14-4-1-3(6(18(24)25)2-5(4)15)7-8(12(20)21)10(16)17-11(19)9(7)13(22)23/h1-2H,(H,20,21)(H,22,23)(H3,16,17,19).
What are the key properties of 2-amino-4-(4,5-dichloro-2-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
2-amino-4-(4,5-dichloro-2-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid has a molecular weight of 388.12 g/mol, XLogP of 2.24, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4,5-dichloro-2-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 169407228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).