1-(2-chloro-5-nitropyridine-3-carbonyl)piperidine-3-carboxamide

C12H13ClN4O4 — CID 103817054

IUPAC1-(2-chloro-5-nitropyridine-3-carbonyl)piperidine-3-carboxamide
SMILESNC(=O)C1CCCN(C(=O)c2cc([N+](=O)[O-])cnc2Cl)C1
InChIInChI=1S/C12H13ClN4O4/c13-10-9(4-8(5-15-10)17(20)21)12(19)16-3-1-2-7(6-16)11(14)18/h4-5,7H,1-3,6H2,(H2,14,18)
InChIKeyOBKGLKASLWBUEY-UHFFFAOYSA-N
MW312.71 g/mol
LogP0.98
Rot. Bonds3

About 1-(2-chloro-5-nitropyridine-3-carbonyl)piperidine-3-carboxamide

1-(2-chloro-5-nitropyridine-3-carbonyl)piperidine-3-carboxamide (PubChem CID 103817054) has the molecular formula C12H13ClN4O4 and a molecular weight of 312.71 g/mol. Its IUPAC name is 1-(2-chloro-5-nitropyridine-3-carbonyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-(2-chloro-5-nitropyridine-3-carbonyl)piperidine-3-carboxamide
PubChem CID103817054
Molecular FormulaC12H13ClN4O4
Molecular Weight312.71 g/mol
Exact Mass312.06
IUPAC Name1-(2-chloro-5-nitropyridine-3-carbonyl)piperidine-3-carboxamide
SMILESNC(=O)C1CCCN(C(=O)c2cc([N+](=O)[O-])cnc2Cl)C1
InChIInChI=1S/C12H13ClN4O4/c13-10-9(4-8(5-15-10)17(20)21)12(19)16-3-1-2-7(6-16)11(14)18/h4-5,7H,1-3,6H2,(H2,14,18)
InChIKeyOBKGLKASLWBUEY-UHFFFAOYSA-N
XLogP0.98
TPSA119.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.71
LogP ≤ 50.98
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

1-(2-chloro-5-nitrobenzoyl)piperidine-3-carboxamide
CID 43082274
1-(5,6-dichloropyridine-3-carbonyl)piperidine-3-carboxamide
CID 43079586
(2-methyl-5-nitro-3-pyridinyl)-(3-methylpiperidin-1-yl)methanone
CID 47127870
(2-amino-5-nitro-3-pyridinyl)-pyrrolidin-1-ylmethanone
CID 13063489
(2-amino-5-nitro-3-pyridinyl)-(3-methoxypiperidin-1-yl)methanone
CID 104589005
(2-amino-5-nitro-3-pyridinyl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 104599392
(3-chloro-5-nitro-2-pyridinyl)-pyrrolidin-1-ylmethanone
CID 129117138
[3-(hydroxymethyl)piperidin-1-yl]-(2-methyl-5-nitro-3-pyridinyl)methanone
CID 110886862
(3R)-1-(5-nitro-2-pyridinyl)piperidine-3-carboxamide
CID 30994170
azocan-1-yl-(2-chloro-5-nitro-4-pyridinyl)methanone
CID 103732324
(3R)-1-(2-bromo-5-nitrobenzoyl)piperidine-3-carboxylic acid
CID 81128052
(2-amino-3-chloro-5-nitrophenyl)-(3-methylpiperidin-1-yl)methanone
CID 107199902

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-nitropyridine-3-carbonyl)piperidine-3-carboxamide?
The IUPAC name of 1-(2-chloro-5-nitropyridine-3-carbonyl)piperidine-3-carboxamide (CID 103817054) is 1-(2-chloro-5-nitropyridine-3-carbonyl)piperidine-3-carboxamide.
What is the SMILES notation for 1-(2-chloro-5-nitropyridine-3-carbonyl)piperidine-3-carboxamide?
The canonical SMILES for 1-(2-chloro-5-nitropyridine-3-carbonyl)piperidine-3-carboxamide is NC(=O)C1CCCN(C(=O)c2cc([N+](=O)[O-])cnc2Cl)C1.
What is the InChIKey of 1-(2-chloro-5-nitropyridine-3-carbonyl)piperidine-3-carboxamide?
The InChIKey is OBKGLKASLWBUEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O4/c13-10-9(4-8(5-15-10)17(20)21)12(19)16-3-1-2-7(6-16)11(14)18/h4-5,7H,1-3,6H2,(H2,14,18).
What are the key properties of 1-(2-chloro-5-nitropyridine-3-carbonyl)piperidine-3-carboxamide?
1-(2-chloro-5-nitropyridine-3-carbonyl)piperidine-3-carboxamide has a molecular weight of 312.71 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-nitropyridine-3-carbonyl)piperidine-3-carboxamide is sourced from PubChem (CID 103817054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).