6-chloro-2-[(4-nitrophenyl)methylamino]pyridine-3-carboxylic acid

C13H10ClN3O4 — CID 63379935

IUPAC6-chloro-2-[(4-nitrophenyl)methylamino]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(Cl)nc1NCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H10ClN3O4/c14-11-6-5-10(13(18)19)12(16-11)15-7-8-1-3-9(4-2-8)17(20)21/h1-6H,7H2,(H,15,16)(H,18,19)
InChIKeyVWTFBRKQPOJCSY-UHFFFAOYSA-N
MW307.69 g/mol
LogP2.95
Rot. Bonds5

About 6-chloro-2-[(4-nitrophenyl)methylamino]pyridine-3-carboxylic acid

6-chloro-2-[(4-nitrophenyl)methylamino]pyridine-3-carboxylic acid (PubChem CID 63379935) has the molecular formula C13H10ClN3O4 and a molecular weight of 307.69 g/mol. Its IUPAC name is 6-chloro-2-[(4-nitrophenyl)methylamino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-2-[(4-nitrophenyl)methylamino]pyridine-3-carboxylic acid
PubChem CID63379935
Molecular FormulaC13H10ClN3O4
Molecular Weight307.69 g/mol
Exact Mass307.04
IUPAC Name6-chloro-2-[(4-nitrophenyl)methylamino]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(Cl)nc1NCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H10ClN3O4/c14-11-6-5-10(13(18)19)12(16-11)15-7-8-1-3-9(4-2-8)17(20)21/h1-6H,7H2,(H,15,16)(H,18,19)
InChIKeyVWTFBRKQPOJCSY-UHFFFAOYSA-N
XLogP2.95
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.69
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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

6-methyl-2-[(4-nitrophenyl)methylamino]pyridine-3-carboxylic acid
CID 62710975
6-chloro-2-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]pyridine-3-carboxylic acid
CID 6138585
3-[(4-nitrophenyl)methylamino]pyrazine-2-carboxylic acid
CID 62711144
6-chloro-2-[(3-chloro-4-methoxyphenyl)methylamino]pyridine-3-carboxylic acid
CID 22025904
2-fluoro-5-[(4-nitrophenyl)methylamino]benzoic acid
CID 43727806
6-chloro-2-[[2-(dimethylamino)-2-oxoethyl]amino]pyridine-3-carboxylic acid
CID 63380401
6-chloro-N-[(4-nitrophenyl)methyl]pyridine-2-carboxamide
CID 24903452
2-(2,6-dichloropyridine-3-carbonyl)-5-nitrobenzoic acid
CID 14091944
6-chloro-2-[2-(4-methoxyphenyl)ethylamino]pyridine-3-carboxylic acid
CID 63376781
2-[2-(4-nitrophenyl)ethylamino]pyridine-3-carboxylic acid
CID 61218906
2-[(4-bromophenyl)methylamino]-6-methylpyridine-3-carboxylic acid
CID 62711478
2-(benzylamino)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 79876068

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[(4-nitrophenyl)methylamino]pyridine-3-carboxylic acid?
The IUPAC name of 6-chloro-2-[(4-nitrophenyl)methylamino]pyridine-3-carboxylic acid (CID 63379935) is 6-chloro-2-[(4-nitrophenyl)methylamino]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-chloro-2-[(4-nitrophenyl)methylamino]pyridine-3-carboxylic acid?
The canonical SMILES for 6-chloro-2-[(4-nitrophenyl)methylamino]pyridine-3-carboxylic acid is O=C(O)c1ccc(Cl)nc1NCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 6-chloro-2-[(4-nitrophenyl)methylamino]pyridine-3-carboxylic acid?
The InChIKey is VWTFBRKQPOJCSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O4/c14-11-6-5-10(13(18)19)12(16-11)15-7-8-1-3-9(4-2-8)17(20)21/h1-6H,7H2,(H,15,16)(H,18,19).
What are the key properties of 6-chloro-2-[(4-nitrophenyl)methylamino]pyridine-3-carboxylic acid?
6-chloro-2-[(4-nitrophenyl)methylamino]pyridine-3-carboxylic acid has a molecular weight of 307.69 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[(4-nitrophenyl)methylamino]pyridine-3-carboxylic acid is sourced from PubChem (CID 63379935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).