2-chloro-N-[(3-methylphenyl)methyl]-5-nitropyridine-3-carboxamide

C14H12ClN3O3 — CID 103803534

IUPAC2-chloro-N-[(3-methylphenyl)methyl]-5-nitropyridine-3-carboxamide
SMILESCc1cccc(CNC(=O)c2cc([N+](=O)[O-])cnc2Cl)c1
InChIInChI=1S/C14H12ClN3O3/c1-9-3-2-4-10(5-9)7-17-14(19)12-6-11(18(20)21)8-16-13(12)15/h2-6,8H,7H2,1H3,(H,17,19)
InChIKeyUIVZUWZERROPIN-UHFFFAOYSA-N
MW305.72 g/mol
LogP2.88
Rot. Bonds4

About 2-chloro-N-[(3-methylphenyl)methyl]-5-nitropyridine-3-carboxamide

2-chloro-N-[(3-methylphenyl)methyl]-5-nitropyridine-3-carboxamide (PubChem CID 103803534) has the molecular formula C14H12ClN3O3 and a molecular weight of 305.72 g/mol. Its IUPAC name is 2-chloro-N-[(3-methylphenyl)methyl]-5-nitropyridine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[(3-methylphenyl)methyl]-5-nitropyridine-3-carboxamide
PubChem CID103803534
Molecular FormulaC14H12ClN3O3
Molecular Weight305.72 g/mol
Exact Mass305.06
IUPAC Name2-chloro-N-[(3-methylphenyl)methyl]-5-nitropyridine-3-carboxamide
SMILESCc1cccc(CNC(=O)c2cc([N+](=O)[O-])cnc2Cl)c1
InChIInChI=1S/C14H12ClN3O3/c1-9-3-2-4-10(5-9)7-17-14(19)12-6-11(18(20)21)8-16-13(12)15/h2-6,8H,7H2,1H3,(H,17,19)
InChIKeyUIVZUWZERROPIN-UHFFFAOYSA-N
XLogP2.88
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.72
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-chloro-N-[(5-methylthiophen-2-yl)methyl]-5-nitropyridine-3-carboxamide
CID 103803661
2-chloro-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-nitropyridine-3-carboxamide
CID 103817210
2-chloro-5-nitro-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide
CID 103803189
2-chloro-N-[(5-ethylthiophen-2-yl)methyl]-5-nitropyridine-3-carboxamide
CID 103803639
2-chloro-N-(2-methylpropyl)-5-nitropyridine-3-carboxamide
CID 103803211
2-chloro-N-(2-chloro-4-methylphenyl)-5-nitropyridine-3-carboxamide
CID 103817011
2-chloro-5-nitro-N-(1,2-oxazol-5-ylmethyl)pyridine-3-carboxamide
CID 114185998
2-chloro-N-[2-(methylamino)-2-oxoethyl]-5-nitropyridine-3-carboxamide
CID 103803521
2-chloro-N-[3-(methylamino)propyl]-5-nitropyridine-3-carboxamide
CID 114046917
2-chloro-N-(2-ethyl-2-hydroxybutyl)-5-nitropyridine-3-carboxamide
CID 103803926
2-chloro-4-methyl-N-[(3-methylphenyl)methyl]benzamide
CID 99835975
2-methyl-N-[(3-methylphenyl)methyl]pyrimidine-5-carboxamide
CID 90099980

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(3-methylphenyl)methyl]-5-nitropyridine-3-carboxamide?
The IUPAC name of 2-chloro-N-[(3-methylphenyl)methyl]-5-nitropyridine-3-carboxamide (CID 103803534) is 2-chloro-N-[(3-methylphenyl)methyl]-5-nitropyridine-3-carboxamide.
What is the SMILES notation for 2-chloro-N-[(3-methylphenyl)methyl]-5-nitropyridine-3-carboxamide?
The canonical SMILES for 2-chloro-N-[(3-methylphenyl)methyl]-5-nitropyridine-3-carboxamide is Cc1cccc(CNC(=O)c2cc([N+](=O)[O-])cnc2Cl)c1.
What is the InChIKey of 2-chloro-N-[(3-methylphenyl)methyl]-5-nitropyridine-3-carboxamide?
The InChIKey is UIVZUWZERROPIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O3/c1-9-3-2-4-10(5-9)7-17-14(19)12-6-11(18(20)21)8-16-13(12)15/h2-6,8H,7H2,1H3,(H,17,19).
What are the key properties of 2-chloro-N-[(3-methylphenyl)methyl]-5-nitropyridine-3-carboxamide?
2-chloro-N-[(3-methylphenyl)methyl]-5-nitropyridine-3-carboxamide has a molecular weight of 305.72 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(3-methylphenyl)methyl]-5-nitropyridine-3-carboxamide is sourced from PubChem (CID 103803534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).