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

C12H15ClN4O3 — CID 103733781

IUPAC2-chloro-N-[(1-methylpyrrolidin-2-yl)methyl]-5-nitropyridine-4-carboxamide
SMILESCN1CCCC1CNC(=O)c1cc(Cl)ncc1[N+](=O)[O-]
InChIInChI=1S/C12H15ClN4O3/c1-16-4-2-3-8(16)6-15-12(18)9-5-11(13)14-7-10(9)17(19)20/h5,7-8H,2-4,6H2,1H3,(H,15,18)
InChIKeyLNKWSNFYLKRFGQ-UHFFFAOYSA-N
MW298.73 g/mol
LogP1.47
Rot. Bonds4

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

2-chloro-N-[(1-methylpyrrolidin-2-yl)methyl]-5-nitropyridine-4-carboxamide (PubChem CID 103733781) has the molecular formula C12H15ClN4O3 and a molecular weight of 298.73 g/mol. Its IUPAC name is 2-chloro-N-[(1-methylpyrrolidin-2-yl)methyl]-5-nitropyridine-4-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[(1-methylpyrrolidin-2-yl)methyl]-5-nitropyridine-4-carboxamide
PubChem CID103733781
Molecular FormulaC12H15ClN4O3
Molecular Weight298.73 g/mol
Exact Mass298.08
IUPAC Name2-chloro-N-[(1-methylpyrrolidin-2-yl)methyl]-5-nitropyridine-4-carboxamide
SMILESCN1CCCC1CNC(=O)c1cc(Cl)ncc1[N+](=O)[O-]
InChIInChI=1S/C12H15ClN4O3/c1-16-4-2-3-8(16)6-15-12(18)9-5-11(13)14-7-10(9)17(19)20/h5,7-8H,2-4,6H2,1H3,(H,15,18)
InChIKeyLNKWSNFYLKRFGQ-UHFFFAOYSA-N
XLogP1.47
TPSA88.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.73
LogP ≤ 51.47
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-[(1-ethylpyrrolidin-2-yl)methyl]-5-nitropyridine-4-carboxamide
CID 103732194
2-chloro-5-nitro-N-(thiolan-2-ylmethyl)pyridine-4-carboxamide
CID 113254749
3,4-dichloro-N-[(1-methylpyrrolidin-2-yl)methyl]-5-nitrobenzamide
CID 106027973
2-hydroxy-N-[(1-methylpyrrolidin-2-yl)methyl]-3-nitrobenzamide
CID 103800126
(2-chloro-5-nitro-4-pyridinyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 104955468
2-chloro-N-cyclopentyl-5-nitropyridine-4-carboxamide
CID 103730768
2-amino-N-[(1-methylpyrrolidin-2-yl)methyl]-3-nitrobenzamide
CID 103733778
(2-chloro-5-nitro-4-pyridinyl)-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone
CID 103749637
2-chloro-N-(2,2-dimethylpropyl)-5-nitropyridine-4-carboxamide
CID 113250953
4-chloro-N-[(1-methylpyrrolidin-2-yl)methyl]pyridine-3-carboxamide
CID 103872767
2-chloro-N-[(2S)-2-hydroxypropyl]-5-nitropyridine-4-carboxamide
CID 103885996
N-butyl-2-chloro-5-nitropyridine-4-carboxamide
CID 103730741

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1-methylpyrrolidin-2-yl)methyl]-5-nitropyridine-4-carboxamide?
The IUPAC name of 2-chloro-N-[(1-methylpyrrolidin-2-yl)methyl]-5-nitropyridine-4-carboxamide (CID 103733781) is 2-chloro-N-[(1-methylpyrrolidin-2-yl)methyl]-5-nitropyridine-4-carboxamide.
What is the SMILES notation for 2-chloro-N-[(1-methylpyrrolidin-2-yl)methyl]-5-nitropyridine-4-carboxamide?
The canonical SMILES for 2-chloro-N-[(1-methylpyrrolidin-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-methylpyrrolidin-2-yl)methyl]-5-nitropyridine-4-carboxamide?
The InChIKey is LNKWSNFYLKRFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN4O3/c1-16-4-2-3-8(16)6-15-12(18)9-5-11(13)14-7-10(9)17(19)20/h5,7-8H,2-4,6H2,1H3,(H,15,18).
What are the key properties of 2-chloro-N-[(1-methylpyrrolidin-2-yl)methyl]-5-nitropyridine-4-carboxamide?
2-chloro-N-[(1-methylpyrrolidin-2-yl)methyl]-5-nitropyridine-4-carboxamide has a molecular weight of 298.73 g/mol, XLogP of 1.47, 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-methylpyrrolidin-2-yl)methyl]-5-nitropyridine-4-carboxamide is sourced from PubChem (CID 103733781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).