1-(2-chloro-5-nitrobenzoyl)piperidine-3-carboxamide

C13H14ClN3O4 — CID 43082274

IUPAC1-(2-chloro-5-nitrobenzoyl)piperidine-3-carboxamide
SMILESNC(=O)C1CCCN(C(=O)c2cc([N+](=O)[O-])ccc2Cl)C1
InChIInChI=1S/C13H14ClN3O4/c14-11-4-3-9(17(20)21)6-10(11)13(19)16-5-1-2-8(7-16)12(15)18/h3-4,6,8H,1-2,5,7H2,(H2,15,18)
InChIKeyJGKJSHSDDWXDGE-UHFFFAOYSA-N
MW311.73 g/mol
LogP1.59
Rot. Bonds3

About 1-(2-chloro-5-nitrobenzoyl)piperidine-3-carboxamide

1-(2-chloro-5-nitrobenzoyl)piperidine-3-carboxamide (PubChem CID 43082274) has the molecular formula C13H14ClN3O4 and a molecular weight of 311.73 g/mol. Its IUPAC name is 1-(2-chloro-5-nitrobenzoyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-(2-chloro-5-nitrobenzoyl)piperidine-3-carboxamide
PubChem CID43082274
Molecular FormulaC13H14ClN3O4
Molecular Weight311.73 g/mol
Exact Mass311.07
IUPAC Name1-(2-chloro-5-nitrobenzoyl)piperidine-3-carboxamide
SMILESNC(=O)C1CCCN(C(=O)c2cc([N+](=O)[O-])ccc2Cl)C1
InChIInChI=1S/C13H14ClN3O4/c14-11-4-3-9(17(20)21)6-10(11)13(19)16-5-1-2-8(7-16)12(15)18/h3-4,6,8H,1-2,5,7H2,(H2,15,18)
InChIKeyJGKJSHSDDWXDGE-UHFFFAOYSA-N
XLogP1.59
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.73
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-nitropyridine-3-carbonyl)piperidine-3-carboxamide
CID 103817054
1-(2-chloro-5-nitrobenzoyl)pyrrolidine-3-carboxylic acid
CID 63030602
(3-aminopiperidin-1-yl)-(2-chloro-4-nitrophenyl)methanone;hydrochloride
CID 119378331
(2-chloro-5-nitrophenyl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 79410094
(3R)-1-(2-bromo-5-nitrobenzoyl)piperidine-3-carboxylic acid
CID 81128052
(2-chloro-4-nitrophenyl)-(3-methylpiperidin-1-yl)methanone
CID 3605259
(2-chloro-5-nitrophenyl)-(3-propan-2-ylpyrrolidin-1-yl)methanone
CID 115686859
2-[4-(2-chloro-5-nitrobenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 134025169
(2-chloro-5-nitrophenyl)-(3-propylpyrrolidin-1-yl)methanone
CID 115667738
(2-chloro-5-nitrophenyl)-[3-(furan-2-yl)pyrrolidin-1-yl]methanone
CID 75370875
(3R)-1-[(4-nitrophenyl)carbamothioyl]piperidine-3-carboxamide
CID 8628913
1-(2-chloro-5-sulfanylbenzoyl)pyrrolidine-3-carboxamide
CID 114082529

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-nitrobenzoyl)piperidine-3-carboxamide?
The IUPAC name of 1-(2-chloro-5-nitrobenzoyl)piperidine-3-carboxamide (CID 43082274) is 1-(2-chloro-5-nitrobenzoyl)piperidine-3-carboxamide.
What is the SMILES notation for 1-(2-chloro-5-nitrobenzoyl)piperidine-3-carboxamide?
The canonical SMILES for 1-(2-chloro-5-nitrobenzoyl)piperidine-3-carboxamide is NC(=O)C1CCCN(C(=O)c2cc([N+](=O)[O-])ccc2Cl)C1.
What is the InChIKey of 1-(2-chloro-5-nitrobenzoyl)piperidine-3-carboxamide?
The InChIKey is JGKJSHSDDWXDGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O4/c14-11-4-3-9(17(20)21)6-10(11)13(19)16-5-1-2-8(7-16)12(15)18/h3-4,6,8H,1-2,5,7H2,(H2,15,18).
What are the key properties of 1-(2-chloro-5-nitrobenzoyl)piperidine-3-carboxamide?
1-(2-chloro-5-nitrobenzoyl)piperidine-3-carboxamide has a molecular weight of 311.73 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-nitrobenzoyl)piperidine-3-carboxamide is sourced from PubChem (CID 43082274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).