(2-chloro-4-nitrophenyl)-(3-methylpiperidin-1-yl)methanone

C13H15ClN2O3 — CID 3605259

IUPAC(2-chloro-4-nitrophenyl)-(3-methylpiperidin-1-yl)methanone
SMILESCC1CCCN(C(=O)c2ccc([N+](=O)[O-])cc2Cl)C1
InChIInChI=1S/C13H15ClN2O3/c1-9-3-2-6-15(8-9)13(17)11-5-4-10(16(18)19)7-12(11)14/h4-5,7,9H,2-3,6,8H2,1H3
InChIKeyQRZNWWWQPFMBPZ-UHFFFAOYSA-N
MW282.73 g/mol
LogP3.12
Rot. Bonds2

About (2-chloro-4-nitrophenyl)-(3-methylpiperidin-1-yl)methanone

(2-chloro-4-nitrophenyl)-(3-methylpiperidin-1-yl)methanone (PubChem CID 3605259) has the molecular formula C13H15ClN2O3 and a molecular weight of 282.73 g/mol. Its IUPAC name is (2-chloro-4-nitrophenyl)-(3-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(2-chloro-4-nitrophenyl)-(3-methylpiperidin-1-yl)methanone
PubChem CID3605259
Molecular FormulaC13H15ClN2O3
Molecular Weight282.73 g/mol
Exact Mass282.08
IUPAC Name(2-chloro-4-nitrophenyl)-(3-methylpiperidin-1-yl)methanone
SMILESCC1CCCN(C(=O)c2ccc([N+](=O)[O-])cc2Cl)C1
InChIInChI=1S/C13H15ClN2O3/c1-9-3-2-6-15(8-9)13(17)11-5-4-10(16(18)19)7-12(11)14/h4-5,7,9H,2-3,6,8H2,1H3
InChIKeyQRZNWWWQPFMBPZ-UHFFFAOYSA-N
XLogP3.12
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.73
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2-chloro-4-nitrophenyl)-(3-methylpiperidin-1-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-chloro-4-nitrophenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 62642294
(3-aminopiperidin-1-yl)-(2-chloro-4-nitrophenyl)methanone;hydrochloride
CID 119378331
(2-chloro-4-nitrophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119395857
(2-amino-3-chloro-5-nitrophenyl)-(3-methylpiperidin-1-yl)methanone
CID 107199902
[(3R)-3-(2-aminopyrimidin-4-yl)piperidin-1-yl]-(2-chloro-4-nitrophenyl)methanone
CID 124878814
(2-chloro-4-nitrophenyl)-[(3S)-3-(3,5-dimethoxyanilino)piperidin-1-yl]methanone
CID 96999797
[(3S)-3-methylpiperidin-1-yl]-(4-nitrophenyl)methanone
CID 40543994
(4-amino-2-chlorophenyl)-(3-methylpiperidin-1-yl)methanone;hydrochloride
CID 119671331
N-butyl-1-(2-chloro-4-nitrobenzoyl)piperidine-3-carboxamide
CID 49407220
(5-chloro-2-nitrophenyl)-[(3R)-3-methylpiperidin-1-yl]methanone
CID 1220180
[4-(2-chloro-4-nitrobenzoyl)piperazin-1-yl]-cyclopentylmethanone
CID 38390813
(2-chlorophenyl)-[(3S)-3-methylpiperidin-1-yl]methanone
CID 668837

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-nitrophenyl)-(3-methylpiperidin-1-yl)methanone?
The IUPAC name of (2-chloro-4-nitrophenyl)-(3-methylpiperidin-1-yl)methanone (CID 3605259) is (2-chloro-4-nitrophenyl)-(3-methylpiperidin-1-yl)methanone.
What is the SMILES notation for (2-chloro-4-nitrophenyl)-(3-methylpiperidin-1-yl)methanone?
The canonical SMILES for (2-chloro-4-nitrophenyl)-(3-methylpiperidin-1-yl)methanone is CC1CCCN(C(=O)c2ccc([N+](=O)[O-])cc2Cl)C1.
What is the InChIKey of (2-chloro-4-nitrophenyl)-(3-methylpiperidin-1-yl)methanone?
The InChIKey is QRZNWWWQPFMBPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O3/c1-9-3-2-6-15(8-9)13(17)11-5-4-10(16(18)19)7-12(11)14/h4-5,7,9H,2-3,6,8H2,1H3.
What are the key properties of (2-chloro-4-nitrophenyl)-(3-methylpiperidin-1-yl)methanone?
(2-chloro-4-nitrophenyl)-(3-methylpiperidin-1-yl)methanone has a molecular weight of 282.73 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-nitrophenyl)-(3-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 3605259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).