2-chloro-1-(2-chloropentan-3-yl)-4-nitrobenzene

C11H13Cl2NO2 — CID 63202945

IUPAC2-chloro-1-(2-chloropentan-3-yl)-4-nitrobenzene
SMILESCCC(c1ccc([N+](=O)[O-])cc1Cl)C(C)Cl
InChIInChI=1S/C11H13Cl2NO2/c1-3-9(7(2)12)10-5-4-8(14(15)16)6-11(10)13/h4-7,9H,3H2,1-2H3
InChIKeyRHEDSQZCRJYCDB-UHFFFAOYSA-N
MW262.14 g/mol
LogP4.37
Rot. Bonds4

About 2-chloro-1-(2-chloropentan-3-yl)-4-nitrobenzene

2-chloro-1-(2-chloropentan-3-yl)-4-nitrobenzene (PubChem CID 63202945) has the molecular formula C11H13Cl2NO2 and a molecular weight of 262.14 g/mol. Its IUPAC name is 2-chloro-1-(2-chloropentan-3-yl)-4-nitrobenzene.

Molecular Properties

Compound Name2-chloro-1-(2-chloropentan-3-yl)-4-nitrobenzene
PubChem CID63202945
Molecular FormulaC11H13Cl2NO2
Molecular Weight262.14 g/mol
Exact Mass261.03
IUPAC Name2-chloro-1-(2-chloropentan-3-yl)-4-nitrobenzene
SMILESCCC(c1ccc([N+](=O)[O-])cc1Cl)C(C)Cl
InChIInChI=1S/C11H13Cl2NO2/c1-3-9(7(2)12)10-5-4-8(14(15)16)6-11(10)13/h4-7,9H,3H2,1-2H3
InChIKeyRHEDSQZCRJYCDB-UHFFFAOYSA-N
XLogP4.37
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.14
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-chloro-1-(2-chloropentan-3-yl)-4-nitrobenzene 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

3-(2-chloro-4-nitrophenyl)pentan-2-ol
CID 55162265
1-(2-chloropentan-3-yl)-4-methyl-2-nitrobenzene
CID 63202680
2-chloro-1-(dimethoxymethyl)-4-nitrobenzene
CID 163821050
3-(2-fluoro-4-nitrophenyl)pentan-2-ol
CID 63201531
1-chloro-4-nitro-2-propan-2-ylbenzene
CID 21051004
2-chloro-N-(3-ethylpentan-2-yl)-4-nitroaniline
CID 63837104
N-methyl-3-(2-methyl-4-nitrophenyl)pentan-2-amine
CID 63200824
2-(2-hydroxypentan-3-yl)-5-nitrobenzonitrile
CID 115501745
ethyl 2-(2-chloro-4-nitrophenyl)-2-cyanoacetate
CID 113428002
1-[1-(benzenesulfonyl)ethyl]-2-chloro-4-nitrobenzene
CID 3334930
3-(2-bromo-4-nitrophenyl)-N-methylpentan-2-amine
CID 63200584
N-ethyl-3-(2-iodo-4-nitrophenyl)pentan-2-amine
CID 66095362

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(2-chloropentan-3-yl)-4-nitrobenzene?
The IUPAC name of 2-chloro-1-(2-chloropentan-3-yl)-4-nitrobenzene (CID 63202945) is 2-chloro-1-(2-chloropentan-3-yl)-4-nitrobenzene.
What is the SMILES notation for 2-chloro-1-(2-chloropentan-3-yl)-4-nitrobenzene?
The canonical SMILES for 2-chloro-1-(2-chloropentan-3-yl)-4-nitrobenzene is CCC(c1ccc([N+](=O)[O-])cc1Cl)C(C)Cl.
What is the InChIKey of 2-chloro-1-(2-chloropentan-3-yl)-4-nitrobenzene?
The InChIKey is RHEDSQZCRJYCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl2NO2/c1-3-9(7(2)12)10-5-4-8(14(15)16)6-11(10)13/h4-7,9H,3H2,1-2H3.
What are the key properties of 2-chloro-1-(2-chloropentan-3-yl)-4-nitrobenzene?
2-chloro-1-(2-chloropentan-3-yl)-4-nitrobenzene has a molecular weight of 262.14 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(2-chloropentan-3-yl)-4-nitrobenzene is sourced from PubChem (CID 63202945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).