2-chloro-3-nitro-N-(2-pyridin-2-ylethyl)pyridine-4-carboxamide

C13H11ClN4O3 — CID 64868063

IUPAC2-chloro-3-nitro-N-(2-pyridin-2-ylethyl)pyridine-4-carboxamide
SMILESO=C(NCCc1ccccn1)c1ccnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C13H11ClN4O3/c14-12-11(18(20)21)10(5-8-16-12)13(19)17-7-4-9-3-1-2-6-15-9/h1-3,5-6,8H,4,7H2,(H,17,19)
InChIKeyXHOWTOKNHCNPLD-UHFFFAOYSA-N
MW306.71 g/mol
LogP2.01
Rot. Bonds5

About 2-chloro-3-nitro-N-(2-pyridin-2-ylethyl)pyridine-4-carboxamide

2-chloro-3-nitro-N-(2-pyridin-2-ylethyl)pyridine-4-carboxamide (PubChem CID 64868063) has the molecular formula C13H11ClN4O3 and a molecular weight of 306.71 g/mol. Its IUPAC name is 2-chloro-3-nitro-N-(2-pyridin-2-ylethyl)pyridine-4-carboxamide.

Molecular Properties

Compound Name2-chloro-3-nitro-N-(2-pyridin-2-ylethyl)pyridine-4-carboxamide
PubChem CID64868063
Molecular FormulaC13H11ClN4O3
Molecular Weight306.71 g/mol
Exact Mass306.05
IUPAC Name2-chloro-3-nitro-N-(2-pyridin-2-ylethyl)pyridine-4-carboxamide
SMILESO=C(NCCc1ccccn1)c1ccnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C13H11ClN4O3/c14-12-11(18(20)21)10(5-8-16-12)13(19)17-7-4-9-3-1-2-6-15-9/h1-3,5-6,8H,4,7H2,(H,17,19)
InChIKeyXHOWTOKNHCNPLD-UHFFFAOYSA-N
XLogP2.01
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.71
LogP ≤ 52.01
H-Bond Donors ≤ 51
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

3-amino-2-nitro-N-(2-pyridin-2-ylethyl)benzamide
CID 115548148
2-chloro-N-[2-(1H-imidazol-2-yl)ethyl]-3-nitropyridine-4-carboxamide
CID 115668438
2-chloro-3-nitro-N-(2-propan-2-yloxyethyl)pyridine-4-carboxamide
CID 113429004
2-chloro-N-(5-methylhexyl)-3-nitropyridine-4-carboxamide
CID 79209646
2-amino-3-nitro-N-(2-pyridin-2-ylethyl)benzamide
CID 115677648
2-chloro-4-nitro-N-[2-(2-pyridin-2-ylethylcarbamoyl)phenyl]benzamide
CID 36769210
2-chloro-N-[2-(2-methylprop-2-enoxy)ethyl]-3-nitropyridine-4-carboxamide
CID 115700391
5-chloro-4-nitro-N-(2-pyridin-2-ylethyl)thiophene-2-carboxamide
CID 112530264
2-chloro-N-[(4-hydroxyphenyl)methyl]-3-nitropyridine-4-carboxamide
CID 115735377
2-(2-pyridin-2-ylethylcarbamoyl)benzoic acid
CID 43396615
2-chloro-N-[(1-methylcyclopropyl)methyl]-3-nitropyridine-4-carboxamide
CID 113248375
2-chloro-N-[3-(cyclopropylmethoxy)propyl]-3-nitropyridine-4-carboxamide
CID 64865933

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-nitro-N-(2-pyridin-2-ylethyl)pyridine-4-carboxamide?
The IUPAC name of 2-chloro-3-nitro-N-(2-pyridin-2-ylethyl)pyridine-4-carboxamide (CID 64868063) is 2-chloro-3-nitro-N-(2-pyridin-2-ylethyl)pyridine-4-carboxamide.
What is the SMILES notation for 2-chloro-3-nitro-N-(2-pyridin-2-ylethyl)pyridine-4-carboxamide?
The canonical SMILES for 2-chloro-3-nitro-N-(2-pyridin-2-ylethyl)pyridine-4-carboxamide is O=C(NCCc1ccccn1)c1ccnc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 2-chloro-3-nitro-N-(2-pyridin-2-ylethyl)pyridine-4-carboxamide?
The InChIKey is XHOWTOKNHCNPLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4O3/c14-12-11(18(20)21)10(5-8-16-12)13(19)17-7-4-9-3-1-2-6-15-9/h1-3,5-6,8H,4,7H2,(H,17,19).
What are the key properties of 2-chloro-3-nitro-N-(2-pyridin-2-ylethyl)pyridine-4-carboxamide?
2-chloro-3-nitro-N-(2-pyridin-2-ylethyl)pyridine-4-carboxamide has a molecular weight of 306.71 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-nitro-N-(2-pyridin-2-ylethyl)pyridine-4-carboxamide is sourced from PubChem (CID 64868063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).