2-chloro-N-(1-methyl-6-oxopiperidin-3-yl)-5-nitropyridine-4-carboxamide

C12H13ClN4O4 — CID 103733913

IUPAC2-chloro-N-(1-methyl-6-oxopiperidin-3-yl)-5-nitropyridine-4-carboxamide
SMILESCN1CC(NC(=O)c2cc(Cl)ncc2[N+](=O)[O-])CCC1=O
InChIInChI=1S/C12H13ClN4O4/c1-16-6-7(2-3-11(16)18)15-12(19)8-4-10(13)14-5-9(8)17(20)21/h4-5,7H,2-3,6H2,1H3,(H,15,19)
InChIKeyDYNKOKKVBCDUKV-UHFFFAOYSA-N
MW312.71 g/mol
LogP0.99
Rot. Bonds3

About 2-chloro-N-(1-methyl-6-oxopiperidin-3-yl)-5-nitropyridine-4-carboxamide

2-chloro-N-(1-methyl-6-oxopiperidin-3-yl)-5-nitropyridine-4-carboxamide (PubChem CID 103733913) has the molecular formula C12H13ClN4O4 and a molecular weight of 312.71 g/mol. Its IUPAC name is 2-chloro-N-(1-methyl-6-oxopiperidin-3-yl)-5-nitropyridine-4-carboxamide.

Molecular Properties

Compound Name2-chloro-N-(1-methyl-6-oxopiperidin-3-yl)-5-nitropyridine-4-carboxamide
PubChem CID103733913
Molecular FormulaC12H13ClN4O4
Molecular Weight312.71 g/mol
Exact Mass312.06
IUPAC Name2-chloro-N-(1-methyl-6-oxopiperidin-3-yl)-5-nitropyridine-4-carboxamide
SMILESCN1CC(NC(=O)c2cc(Cl)ncc2[N+](=O)[O-])CCC1=O
InChIInChI=1S/C12H13ClN4O4/c1-16-6-7(2-3-11(16)18)15-12(19)8-4-10(13)14-5-9(8)17(20)21/h4-5,7H,2-3,6H2,1H3,(H,15,19)
InChIKeyDYNKOKKVBCDUKV-UHFFFAOYSA-N
XLogP0.99
TPSA105.44 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 ≤ 50.99
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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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(1-methyl-6-oxopiperidin-3-yl)-5-nitropyridine-4-carboxamide?
The IUPAC name of 2-chloro-N-(1-methyl-6-oxopiperidin-3-yl)-5-nitropyridine-4-carboxamide (CID 103733913) is 2-chloro-N-(1-methyl-6-oxopiperidin-3-yl)-5-nitropyridine-4-carboxamide.
What is the SMILES notation for 2-chloro-N-(1-methyl-6-oxopiperidin-3-yl)-5-nitropyridine-4-carboxamide?
The canonical SMILES for 2-chloro-N-(1-methyl-6-oxopiperidin-3-yl)-5-nitropyridine-4-carboxamide is CN1CC(NC(=O)c2cc(Cl)ncc2[N+](=O)[O-])CCC1=O.
What is the InChIKey of 2-chloro-N-(1-methyl-6-oxopiperidin-3-yl)-5-nitropyridine-4-carboxamide?
The InChIKey is DYNKOKKVBCDUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O4/c1-16-6-7(2-3-11(16)18)15-12(19)8-4-10(13)14-5-9(8)17(20)21/h4-5,7H,2-3,6H2,1H3,(H,15,19).
What are the key properties of 2-chloro-N-(1-methyl-6-oxopiperidin-3-yl)-5-nitropyridine-4-carboxamide?
2-chloro-N-(1-methyl-6-oxopiperidin-3-yl)-5-nitropyridine-4-carboxamide has a molecular weight of 312.71 g/mol, XLogP of 0.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(1-methyl-6-oxopiperidin-3-yl)-5-nitropyridine-4-carboxamide is sourced from PubChem (CID 103733913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).