2-chloro-N-(3-imidazol-1-ylpropyl)-5-nitropyridine-4-carboxamide

C12H12ClN5O3 — CID 103731882

IUPAC2-chloro-N-(3-imidazol-1-ylpropyl)-5-nitropyridine-4-carboxamide
SMILESO=C(NCCCn1ccnc1)c1cc(Cl)ncc1[N+](=O)[O-]
InChIInChI=1S/C12H12ClN5O3/c13-11-6-9(10(7-16-11)18(20)21)12(19)15-2-1-4-17-5-3-14-8-17/h3,5-8H,1-2,4H2,(H,15,19)
InChIKeyPUPMUYBQBZKZPX-UHFFFAOYSA-N
MW309.71 g/mol
LogP1.66
Rot. Bonds6

About 2-chloro-N-(3-imidazol-1-ylpropyl)-5-nitropyridine-4-carboxamide

2-chloro-N-(3-imidazol-1-ylpropyl)-5-nitropyridine-4-carboxamide (PubChem CID 103731882) has the molecular formula C12H12ClN5O3 and a molecular weight of 309.71 g/mol. Its IUPAC name is 2-chloro-N-(3-imidazol-1-ylpropyl)-5-nitropyridine-4-carboxamide.

Molecular Properties

Compound Name2-chloro-N-(3-imidazol-1-ylpropyl)-5-nitropyridine-4-carboxamide
PubChem CID103731882
Molecular FormulaC12H12ClN5O3
Molecular Weight309.71 g/mol
Exact Mass309.06
IUPAC Name2-chloro-N-(3-imidazol-1-ylpropyl)-5-nitropyridine-4-carboxamide
SMILESO=C(NCCCn1ccnc1)c1cc(Cl)ncc1[N+](=O)[O-]
InChIInChI=1S/C12H12ClN5O3/c13-11-6-9(10(7-16-11)18(20)21)12(19)15-2-1-4-17-5-3-14-8-17/h3,5-8H,1-2,4H2,(H,15,19)
InChIKeyPUPMUYBQBZKZPX-UHFFFAOYSA-N
XLogP1.66
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.71
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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

N-butyl-2-chloro-5-nitropyridine-4-carboxamide
CID 103730741
5-chloro-N-(2-imidazol-1-ylethyl)-2-nitrobenzamide
CID 60630197
2-chloro-N-(2-imidazol-1-ylethyl)-3-nitrobenzamide
CID 115931104
3-chloro-N-(3-imidazol-1-ylpropyl)pyridine-4-carboxamide
CID 66463625
5-amino-4-fluoro-N-(2-imidazol-1-ylethyl)-2-nitrobenzamide
CID 62187203
5-bromo-2-chloro-N-(3-imidazol-1-ylpropyl)benzamide
CID 2970837
5-amino-2,3-dichloro-N-(3-imidazol-1-ylpropyl)benzamide
CID 107183495
2-chloro-N-[(1-methylpyrrol-2-yl)methyl]-5-nitropyridine-4-carboxamide
CID 103734127
N-(3-imidazol-1-ylpropyl)-4-methyl-5-nitropyridin-2-amine
CID 79173030
2-chloro-N-[(2S)-2-hydroxypropyl]-5-nitropyridine-4-carboxamide
CID 103885996
4-(cyclopropylamino)-N-(3-imidazol-1-ylpropyl)-3-nitrobenzamide
CID 35513167
2-chloro-5-nitro-N-(1,3-thiazol-5-ylmethyl)pyridine-4-carboxamide
CID 104583556

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3-imidazol-1-ylpropyl)-5-nitropyridine-4-carboxamide?
The IUPAC name of 2-chloro-N-(3-imidazol-1-ylpropyl)-5-nitropyridine-4-carboxamide (CID 103731882) is 2-chloro-N-(3-imidazol-1-ylpropyl)-5-nitropyridine-4-carboxamide.
What is the SMILES notation for 2-chloro-N-(3-imidazol-1-ylpropyl)-5-nitropyridine-4-carboxamide?
The canonical SMILES for 2-chloro-N-(3-imidazol-1-ylpropyl)-5-nitropyridine-4-carboxamide is O=C(NCCCn1ccnc1)c1cc(Cl)ncc1[N+](=O)[O-].
What is the InChIKey of 2-chloro-N-(3-imidazol-1-ylpropyl)-5-nitropyridine-4-carboxamide?
The InChIKey is PUPMUYBQBZKZPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN5O3/c13-11-6-9(10(7-16-11)18(20)21)12(19)15-2-1-4-17-5-3-14-8-17/h3,5-8H,1-2,4H2,(H,15,19).
What are the key properties of 2-chloro-N-(3-imidazol-1-ylpropyl)-5-nitropyridine-4-carboxamide?
2-chloro-N-(3-imidazol-1-ylpropyl)-5-nitropyridine-4-carboxamide has a molecular weight of 309.71 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3-imidazol-1-ylpropyl)-5-nitropyridine-4-carboxamide is sourced from PubChem (CID 103731882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).