(3-chloro-4-methylpiperidin-1-yl)-(5-chloro-2-nitrophenyl)methanone

C13H14Cl2N2O3 — CID 102961536

IUPAC(3-chloro-4-methylpiperidin-1-yl)-(5-chloro-2-nitrophenyl)methanone
SMILESCC1CCN(C(=O)c2cc(Cl)ccc2[N+](=O)[O-])CC1Cl
InChIInChI=1S/C13H14Cl2N2O3/c1-8-4-5-16(7-11(8)15)13(18)10-6-9(14)2-3-12(10)17(19)20/h2-3,6,8,11H,4-5,7H2,1H3
InChIKeyBOHCMOYIPYZJJT-UHFFFAOYSA-N
MW317.17 g/mol
LogP3.34
Rot. Bonds2

About (3-chloro-4-methylpiperidin-1-yl)-(5-chloro-2-nitrophenyl)methanone

(3-chloro-4-methylpiperidin-1-yl)-(5-chloro-2-nitrophenyl)methanone (PubChem CID 102961536) has the molecular formula C13H14Cl2N2O3 and a molecular weight of 317.17 g/mol. Its IUPAC name is (3-chloro-4-methylpiperidin-1-yl)-(5-chloro-2-nitrophenyl)methanone.

Molecular Properties

Compound Name(3-chloro-4-methylpiperidin-1-yl)-(5-chloro-2-nitrophenyl)methanone
PubChem CID102961536
Molecular FormulaC13H14Cl2N2O3
Molecular Weight317.17 g/mol
Exact Mass316.04
IUPAC Name(3-chloro-4-methylpiperidin-1-yl)-(5-chloro-2-nitrophenyl)methanone
SMILESCC1CCN(C(=O)c2cc(Cl)ccc2[N+](=O)[O-])CC1Cl
InChIInChI=1S/C13H14Cl2N2O3/c1-8-4-5-16(7-11(8)15)13(18)10-6-9(14)2-3-12(10)17(19)20/h2-3,6,8,11H,4-5,7H2,1H3
InChIKeyBOHCMOYIPYZJJT-UHFFFAOYSA-N
XLogP3.34
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.17
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3-chloro-4-methylpiperidin-1-yl)-(5-chloro-2-nitrophenyl)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

(5-chloro-2-nitrophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 103900209
(5-chloro-2-nitrophenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62917930
(5-chloro-2-nitrophenyl)-(3-methoxy-4-methylpiperidin-1-yl)methanone
CID 102677692
(5-chloro-2-nitrophenyl)-[(3R)-3-methylpiperidin-1-yl]methanone
CID 1220180
(5-chloro-2-nitrophenyl)-(4-methylazepan-1-yl)methanone
CID 62045948
(5-chloro-2-nitrophenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119560237
(4-bromopiperidin-1-yl)-(5-chloro-2-nitrophenyl)methanone
CID 80662676
(5-chloro-2-nitrophenyl)-(2-methylthiomorpholin-4-yl)methanone
CID 115611698
(5-chloro-2-nitrophenyl)-(4-methoxypiperidin-1-yl)methanone
CID 43216619
(5-chloro-2-nitrophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 62974499
(5-chloro-2-nitrophenyl)-(4-ethyl-3-methylpiperazin-1-yl)methanone
CID 63634656
(3-chloro-4-methylpiperidin-1-yl)-(2,5-difluoro-3-nitrophenyl)methanone
CID 107123572

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-methylpiperidin-1-yl)-(5-chloro-2-nitrophenyl)methanone?
The IUPAC name of (3-chloro-4-methylpiperidin-1-yl)-(5-chloro-2-nitrophenyl)methanone (CID 102961536) is (3-chloro-4-methylpiperidin-1-yl)-(5-chloro-2-nitrophenyl)methanone.
What is the SMILES notation for (3-chloro-4-methylpiperidin-1-yl)-(5-chloro-2-nitrophenyl)methanone?
The canonical SMILES for (3-chloro-4-methylpiperidin-1-yl)-(5-chloro-2-nitrophenyl)methanone is CC1CCN(C(=O)c2cc(Cl)ccc2[N+](=O)[O-])CC1Cl.
What is the InChIKey of (3-chloro-4-methylpiperidin-1-yl)-(5-chloro-2-nitrophenyl)methanone?
The InChIKey is BOHCMOYIPYZJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N2O3/c1-8-4-5-16(7-11(8)15)13(18)10-6-9(14)2-3-12(10)17(19)20/h2-3,6,8,11H,4-5,7H2,1H3.
What are the key properties of (3-chloro-4-methylpiperidin-1-yl)-(5-chloro-2-nitrophenyl)methanone?
(3-chloro-4-methylpiperidin-1-yl)-(5-chloro-2-nitrophenyl)methanone has a molecular weight of 317.17 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-methylpiperidin-1-yl)-(5-chloro-2-nitrophenyl)methanone is sourced from PubChem (CID 102961536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).