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

C13H17ClN4O3 — CID 103732194

IUPAC2-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-nitropyridine-4-carboxamide
SMILESCCN1CCCC1CNC(=O)c1cc(Cl)ncc1[N+](=O)[O-]
InChIInChI=1S/C13H17ClN4O3/c1-2-17-5-3-4-9(17)7-16-13(19)10-6-12(14)15-8-11(10)18(20)21/h6,8-9H,2-5,7H2,1H3,(H,16,19)
InChIKeyMWMWZZMUFGGJMF-UHFFFAOYSA-N
MW312.76 g/mol
LogP1.86
Rot. Bonds5

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

2-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-nitropyridine-4-carboxamide (PubChem CID 103732194) has the molecular formula C13H17ClN4O3 and a molecular weight of 312.76 g/mol. Its IUPAC name is 2-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-nitropyridine-4-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-nitropyridine-4-carboxamide
PubChem CID103732194
Molecular FormulaC13H17ClN4O3
Molecular Weight312.76 g/mol
Exact Mass312.10
IUPAC Name2-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-nitropyridine-4-carboxamide
SMILESCCN1CCCC1CNC(=O)c1cc(Cl)ncc1[N+](=O)[O-]
InChIInChI=1S/C13H17ClN4O3/c1-2-17-5-3-4-9(17)7-16-13(19)10-6-12(14)15-8-11(10)18(20)21/h6,8-9H,2-5,7H2,1H3,(H,16,19)
InChIKeyMWMWZZMUFGGJMF-UHFFFAOYSA-N
XLogP1.86
TPSA88.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.76
LogP ≤ 51.86
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-methylpyrrolidin-2-yl)methyl]-5-nitropyridine-4-carboxamide
CID 103733781
2-chloro-5-nitro-N-(thiolan-2-ylmethyl)pyridine-4-carboxamide
CID 113254749
N-[(1-ethylpyrrolidin-2-yl)methyl]-3-methyl-4-nitrobenzamide
CID 84926786
N-butyl-2-chloro-5-nitropyridine-4-carboxamide
CID 103730741
(2-chloro-5-nitro-4-pyridinyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 104955468
N-[(1-ethylpyrrolidin-2-yl)methyl]-2-iodo-5-nitrobenzamide
CID 43317557
2-chloro-N-cyclopentyl-5-nitropyridine-4-carboxamide
CID 103730768
(2-chloro-5-nitro-4-pyridinyl)-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone
CID 103749637
4-chloro-N-[[(2S)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-nitrobenzamide
CID 95285833
2-chloro-N-(2,2-dimethylpropyl)-5-nitropyridine-4-carboxamide
CID 113250953
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-5-ethylsulfonyl-2-methoxy-4-nitrobenzamide
CID 92951004
2-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-(4-nitrophenyl)-1H-pyrrole-3-carboxamide
CID 10667283

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-nitropyridine-4-carboxamide?
The IUPAC name of 2-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-nitropyridine-4-carboxamide (CID 103732194) is 2-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-nitropyridine-4-carboxamide.
What is the SMILES notation for 2-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-nitropyridine-4-carboxamide?
The canonical SMILES for 2-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-nitropyridine-4-carboxamide is CCN1CCCC1CNC(=O)c1cc(Cl)ncc1[N+](=O)[O-].
What is the InChIKey of 2-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-nitropyridine-4-carboxamide?
The InChIKey is MWMWZZMUFGGJMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4O3/c1-2-17-5-3-4-9(17)7-16-13(19)10-6-12(14)15-8-11(10)18(20)21/h6,8-9H,2-5,7H2,1H3,(H,16,19).
What are the key properties of 2-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-nitropyridine-4-carboxamide?
2-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-nitropyridine-4-carboxamide has a molecular weight of 312.76 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-nitropyridine-4-carboxamide is sourced from PubChem (CID 103732194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).