2-chloro-N-[3-(methylamino)propyl]-5-nitropyridine-3-carboxamide

C10H13ClN4O3 — CID 114046917

IUPAC2-chloro-N-[3-(methylamino)propyl]-5-nitropyridine-3-carboxamide
SMILESCNCCCNC(=O)c1cc([N+](=O)[O-])cnc1Cl
InChIInChI=1S/C10H13ClN4O3/c1-12-3-2-4-13-10(16)8-5-7(15(17)18)6-14-9(8)11/h5-6,12H,2-4H2,1H3,(H,13,16)
InChIKeyLHXHCRRJWDOZAM-UHFFFAOYSA-N
MW272.69 g/mol
LogP0.98
Rot. Bonds6

About 2-chloro-N-[3-(methylamino)propyl]-5-nitropyridine-3-carboxamide

2-chloro-N-[3-(methylamino)propyl]-5-nitropyridine-3-carboxamide (PubChem CID 114046917) has the molecular formula C10H13ClN4O3 and a molecular weight of 272.69 g/mol. Its IUPAC name is 2-chloro-N-[3-(methylamino)propyl]-5-nitropyridine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[3-(methylamino)propyl]-5-nitropyridine-3-carboxamide
PubChem CID114046917
Molecular FormulaC10H13ClN4O3
Molecular Weight272.69 g/mol
Exact Mass272.07
IUPAC Name2-chloro-N-[3-(methylamino)propyl]-5-nitropyridine-3-carboxamide
SMILESCNCCCNC(=O)c1cc([N+](=O)[O-])cnc1Cl
InChIInChI=1S/C10H13ClN4O3/c1-12-3-2-4-13-10(16)8-5-7(15(17)18)6-14-9(8)11/h5-6,12H,2-4H2,1H3,(H,13,16)
InChIKeyLHXHCRRJWDOZAM-UHFFFAOYSA-N
XLogP0.98
TPSA97.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.69
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-chloro-N-(3-methylsulfonylpropyl)-5-nitropyridine-3-carboxamide
CID 103803706
2-chloro-N-[2-(methylamino)-2-oxoethyl]-5-nitropyridine-3-carboxamide
CID 103803521
2-chloro-N-(2-methylpropyl)-5-nitropyridine-3-carboxamide
CID 103803211
2-chloro-N-(2-ethyl-2-hydroxybutyl)-5-nitropyridine-3-carboxamide
CID 103803926
2-chloro-N-[2-[cyclopropyl(ethyl)amino]ethyl]-5-nitropyridine-3-carboxamide
CID 103803837
2-methyl-N-[3-(methylamino)propyl]-5-nitrobenzamide;hydrochloride
CID 119430057
2-chloro-N-[(5-ethylthiophen-2-yl)methyl]-5-nitropyridine-3-carboxamide
CID 103803639
2-chloro-N-(2-cyanopropyl)-5-nitropyridine-3-carboxamide
CID 103803947
2-chloro-5-nitro-N-(2-thiophen-2-ylethyl)pyridine-3-carboxamide
CID 103803074
N-(3-amino-2-hydroxy-3-oxopropyl)-2-chloro-5-nitropyridine-3-carboxamide
CID 106164488
2-chloro-5-nitro-N-(2,2,3,3-tetrafluoropropyl)pyridine-3-carboxamide
CID 106291227
2-chloro-N-[(3-methylphenyl)methyl]-5-nitropyridine-3-carboxamide
CID 103803534

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-(methylamino)propyl]-5-nitropyridine-3-carboxamide?
The IUPAC name of 2-chloro-N-[3-(methylamino)propyl]-5-nitropyridine-3-carboxamide (CID 114046917) is 2-chloro-N-[3-(methylamino)propyl]-5-nitropyridine-3-carboxamide.
What is the SMILES notation for 2-chloro-N-[3-(methylamino)propyl]-5-nitropyridine-3-carboxamide?
The canonical SMILES for 2-chloro-N-[3-(methylamino)propyl]-5-nitropyridine-3-carboxamide is CNCCCNC(=O)c1cc([N+](=O)[O-])cnc1Cl.
What is the InChIKey of 2-chloro-N-[3-(methylamino)propyl]-5-nitropyridine-3-carboxamide?
The InChIKey is LHXHCRRJWDOZAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN4O3/c1-12-3-2-4-13-10(16)8-5-7(15(17)18)6-14-9(8)11/h5-6,12H,2-4H2,1H3,(H,13,16).
What are the key properties of 2-chloro-N-[3-(methylamino)propyl]-5-nitropyridine-3-carboxamide?
2-chloro-N-[3-(methylamino)propyl]-5-nitropyridine-3-carboxamide has a molecular weight of 272.69 g/mol, XLogP of 0.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-(methylamino)propyl]-5-nitropyridine-3-carboxamide is sourced from PubChem (CID 114046917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).