2-chloro-N-[(1-methylpyrrol-2-yl)methyl]-5-nitropyridine-4-carboxamide

C12H11ClN4O3 — CID 103734127

IUPAC2-chloro-N-[(1-methylpyrrol-2-yl)methyl]-5-nitropyridine-4-carboxamide
SMILESCn1cccc1CNC(=O)c1cc(Cl)ncc1[N+](=O)[O-]
InChIInChI=1S/C12H11ClN4O3/c1-16-4-2-3-8(16)6-15-12(18)9-5-11(13)14-7-10(9)17(19)20/h2-5,7H,6H2,1H3,(H,15,18)
InChIKeyDCAUSRJLNHKWIC-UHFFFAOYSA-N
MW294.70 g/mol
LogP1.91
Rot. Bonds4

About 2-chloro-N-[(1-methylpyrrol-2-yl)methyl]-5-nitropyridine-4-carboxamide

2-chloro-N-[(1-methylpyrrol-2-yl)methyl]-5-nitropyridine-4-carboxamide (PubChem CID 103734127) has the molecular formula C12H11ClN4O3 and a molecular weight of 294.70 g/mol. Its IUPAC name is 2-chloro-N-[(1-methylpyrrol-2-yl)methyl]-5-nitropyridine-4-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[(1-methylpyrrol-2-yl)methyl]-5-nitropyridine-4-carboxamide
PubChem CID103734127
Molecular FormulaC12H11ClN4O3
Molecular Weight294.70 g/mol
Exact Mass294.05
IUPAC Name2-chloro-N-[(1-methylpyrrol-2-yl)methyl]-5-nitropyridine-4-carboxamide
SMILESCn1cccc1CNC(=O)c1cc(Cl)ncc1[N+](=O)[O-]
InChIInChI=1S/C12H11ClN4O3/c1-16-4-2-3-8(16)6-15-12(18)9-5-11(13)14-7-10(9)17(19)20/h2-5,7H,6H2,1H3,(H,15,18)
InChIKeyDCAUSRJLNHKWIC-UHFFFAOYSA-N
XLogP1.91
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.70
LogP ≤ 51.91
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

2-chloro-N-[(4-chlorophenyl)methyl]-5-nitropyridine-4-carboxamide
CID 103730707
3,6-dichloro-N-[(1-methylpyrrol-2-yl)methyl]pyridazine-4-carboxamide
CID 106415778
2-chloro-5-nitro-N-(1,3-thiazol-5-ylmethyl)pyridine-4-carboxamide
CID 104583556
5-chloro-N-[(1-methylpyrrol-2-yl)methyl]pyrazine-2-carboxamide
CID 107257938
2-chloro-N-(2,2-dimethylpropyl)-5-nitropyridine-4-carboxamide
CID 113250953
2-chloro-N-[(2S)-2-hydroxypropyl]-5-nitropyridine-4-carboxamide
CID 103885996
N-butyl-2-chloro-5-nitropyridine-4-carboxamide
CID 103730741
4-chloro-N-[(1-methylpyrrol-2-yl)methyl]pyridine-3-carboxamide
CID 103873581
2-chloro-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-5-nitropyridine-4-carboxamide
CID 103733138
2-chloro-N-[(1-methylpyrrolidin-2-yl)methyl]-5-nitropyridine-4-carboxamide
CID 103733781
2-chloro-N-(3-imidazol-1-ylpropyl)-5-nitropyridine-4-carboxamide
CID 103731882
4-amino-2-chloro-N-[(1-methylpyrrol-2-yl)methyl]benzamide
CID 110473992

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1-methylpyrrol-2-yl)methyl]-5-nitropyridine-4-carboxamide?
The IUPAC name of 2-chloro-N-[(1-methylpyrrol-2-yl)methyl]-5-nitropyridine-4-carboxamide (CID 103734127) is 2-chloro-N-[(1-methylpyrrol-2-yl)methyl]-5-nitropyridine-4-carboxamide.
What is the SMILES notation for 2-chloro-N-[(1-methylpyrrol-2-yl)methyl]-5-nitropyridine-4-carboxamide?
The canonical SMILES for 2-chloro-N-[(1-methylpyrrol-2-yl)methyl]-5-nitropyridine-4-carboxamide is Cn1cccc1CNC(=O)c1cc(Cl)ncc1[N+](=O)[O-].
What is the InChIKey of 2-chloro-N-[(1-methylpyrrol-2-yl)methyl]-5-nitropyridine-4-carboxamide?
The InChIKey is DCAUSRJLNHKWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O3/c1-16-4-2-3-8(16)6-15-12(18)9-5-11(13)14-7-10(9)17(19)20/h2-5,7H,6H2,1H3,(H,15,18).
What are the key properties of 2-chloro-N-[(1-methylpyrrol-2-yl)methyl]-5-nitropyridine-4-carboxamide?
2-chloro-N-[(1-methylpyrrol-2-yl)methyl]-5-nitropyridine-4-carboxamide has a molecular weight of 294.70 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1-methylpyrrol-2-yl)methyl]-5-nitropyridine-4-carboxamide is sourced from PubChem (CID 103734127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).