2-chloro-N-(2-cyanopropyl)-5-nitropyridine-3-carboxamide

C10H9ClN4O3 — CID 103803947

IUPAC2-chloro-N-(2-cyanopropyl)-5-nitropyridine-3-carboxamide
SMILESCC(C#N)CNC(=O)c1cc([N+](=O)[O-])cnc1Cl
InChIInChI=1S/C10H9ClN4O3/c1-6(3-12)4-14-10(16)8-2-7(15(17)18)5-13-9(8)11/h2,5-6H,4H2,1H3,(H,14,16)
InChIKeyBCPXUYKJNVXQJM-UHFFFAOYSA-N
MW268.66 g/mol
LogP1.53
Rot. Bonds4

About 2-chloro-N-(2-cyanopropyl)-5-nitropyridine-3-carboxamide

2-chloro-N-(2-cyanopropyl)-5-nitropyridine-3-carboxamide (PubChem CID 103803947) has the molecular formula C10H9ClN4O3 and a molecular weight of 268.66 g/mol. Its IUPAC name is 2-chloro-N-(2-cyanopropyl)-5-nitropyridine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-N-(2-cyanopropyl)-5-nitropyridine-3-carboxamide
PubChem CID103803947
Molecular FormulaC10H9ClN4O3
Molecular Weight268.66 g/mol
Exact Mass268.04
IUPAC Name2-chloro-N-(2-cyanopropyl)-5-nitropyridine-3-carboxamide
SMILESCC(C#N)CNC(=O)c1cc([N+](=O)[O-])cnc1Cl
InChIInChI=1S/C10H9ClN4O3/c1-6(3-12)4-14-10(16)8-2-7(15(17)18)5-13-9(8)11/h2,5-6H,4H2,1H3,(H,14,16)
InChIKeyBCPXUYKJNVXQJM-UHFFFAOYSA-N
XLogP1.53
TPSA108.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.66
LogP ≤ 51.53
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-(2-methylpropyl)-5-nitropyridine-3-carboxamide
CID 103803211
N-(3-amino-2-hydroxy-3-oxopropyl)-2-chloro-5-nitropyridine-3-carboxamide
CID 106164488
2-chloro-N-[2-(methylamino)-2-oxoethyl]-5-nitropyridine-3-carboxamide
CID 103803521
2-chloro-N-[3-(methylamino)propyl]-5-nitropyridine-3-carboxamide
CID 114046917
2-chloro-N-(2-ethyl-2-hydroxybutyl)-5-nitropyridine-3-carboxamide
CID 103803926
methyl (2S)-2-[(2-chloro-5-nitropyridine-3-carbonyl)amino]propanoate
CID 103803511
2-chloro-5-nitro-N-pent-1-yn-3-ylpyridine-3-carboxamide
CID 106228673
2-chloro-5-nitro-N-(2,2,3,3-tetrafluoropropyl)pyridine-3-carboxamide
CID 106291227
2-methyl-N-(2-methylpropyl)-5-nitropyridine-3-carboxamide
CID 21405310
2-chloro-N-(3-methylsulfonylpropyl)-5-nitropyridine-3-carboxamide
CID 103803706
2-chloro-N-[(2R)-1-hydroxybutan-2-yl]-5-nitropyridine-3-carboxamide
CID 114046633
2-chloro-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-5-nitropyridine-3-carboxamide
CID 106388118

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-cyanopropyl)-5-nitropyridine-3-carboxamide?
The IUPAC name of 2-chloro-N-(2-cyanopropyl)-5-nitropyridine-3-carboxamide (CID 103803947) is 2-chloro-N-(2-cyanopropyl)-5-nitropyridine-3-carboxamide.
What is the SMILES notation for 2-chloro-N-(2-cyanopropyl)-5-nitropyridine-3-carboxamide?
The canonical SMILES for 2-chloro-N-(2-cyanopropyl)-5-nitropyridine-3-carboxamide is CC(C#N)CNC(=O)c1cc([N+](=O)[O-])cnc1Cl.
What is the InChIKey of 2-chloro-N-(2-cyanopropyl)-5-nitropyridine-3-carboxamide?
The InChIKey is BCPXUYKJNVXQJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN4O3/c1-6(3-12)4-14-10(16)8-2-7(15(17)18)5-13-9(8)11/h2,5-6H,4H2,1H3,(H,14,16).
What are the key properties of 2-chloro-N-(2-cyanopropyl)-5-nitropyridine-3-carboxamide?
2-chloro-N-(2-cyanopropyl)-5-nitropyridine-3-carboxamide has a molecular weight of 268.66 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-cyanopropyl)-5-nitropyridine-3-carboxamide is sourced from PubChem (CID 103803947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).