1-[2-(1-chloroethyl)-3-methylbutyl]-3-nitrobenzene

C13H18ClNO2 — CID 63471502

IUPAC1-[2-(1-chloroethyl)-3-methylbutyl]-3-nitrobenzene
SMILESCC(C)C(Cc1cccc([N+](=O)[O-])c1)C(C)Cl
InChIInChI=1S/C13H18ClNO2/c1-9(2)13(10(3)14)8-11-5-4-6-12(7-11)15(16)17/h4-7,9-10,13H,8H2,1-3H3
InChIKeyBVWNFCRGWRLKJL-UHFFFAOYSA-N
MW255.75 g/mol
LogP4.04
Rot. Bonds5

About 1-[2-(1-chloroethyl)-3-methylbutyl]-3-nitrobenzene

1-[2-(1-chloroethyl)-3-methylbutyl]-3-nitrobenzene (PubChem CID 63471502) has the molecular formula C13H18ClNO2 and a molecular weight of 255.75 g/mol. Its IUPAC name is 1-[2-(1-chloroethyl)-3-methylbutyl]-3-nitrobenzene.

Molecular Properties

Compound Name1-[2-(1-chloroethyl)-3-methylbutyl]-3-nitrobenzene
PubChem CID63471502
Molecular FormulaC13H18ClNO2
Molecular Weight255.75 g/mol
Exact Mass255.10
IUPAC Name1-[2-(1-chloroethyl)-3-methylbutyl]-3-nitrobenzene
SMILESCC(C)C(Cc1cccc([N+](=O)[O-])c1)C(C)Cl
InChIInChI=1S/C13H18ClNO2/c1-9(2)13(10(3)14)8-11-5-4-6-12(7-11)15(16)17/h4-7,9-10,13H,8H2,1-3H3
InChIKeyBVWNFCRGWRLKJL-UHFFFAOYSA-N
XLogP4.04
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 54.04
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 1-[2-(1-chloroethyl)-3-methylbutyl]-3-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

1-(3-nitrophenyl)propan-2-amine;hydrochloride
CID 22461228
1-chloro-2-(3-nitrophenyl)ethanamine;hydrochloride
CID 70459689
ethyl 2-chloro-3-(3-nitrophenyl)propanoate
CID 4162177
1-amino-2-(3-nitrophenyl)ethanol
CID 67570704
1-(3-nitrophenyl)pentan-2-amine
CID 65019651
N-[1-hydroxy-3-(3-nitrophenyl)propan-2-yl]acetamide
CID 22747826
1-nitro-3-(propan-2-ylsulfonylmethyl)benzene
CID 22502078
S-[(3-nitrophenyl)methyl] ethanethioate
CID 58531936
3-(3-nitrophenyl)-2-sulfanylpropan-1-ol
CID 175196457
2-chloro-N-methyl-N-[(3-nitrophenyl)methyl]propanamide
CID 54875128
N-[2-(3-nitrophenyl)ethyl]-N-propan-2-ylpropan-2-amine
CID 54270928
2-methyl-N-(2-methylpropyl)-N-[(3-nitrophenyl)methyl]propan-1-amine
CID 52525630

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-chloroethyl)-3-methylbutyl]-3-nitrobenzene?
The IUPAC name of 1-[2-(1-chloroethyl)-3-methylbutyl]-3-nitrobenzene (CID 63471502) is 1-[2-(1-chloroethyl)-3-methylbutyl]-3-nitrobenzene.
What is the SMILES notation for 1-[2-(1-chloroethyl)-3-methylbutyl]-3-nitrobenzene?
The canonical SMILES for 1-[2-(1-chloroethyl)-3-methylbutyl]-3-nitrobenzene is CC(C)C(Cc1cccc([N+](=O)[O-])c1)C(C)Cl.
What is the InChIKey of 1-[2-(1-chloroethyl)-3-methylbutyl]-3-nitrobenzene?
The InChIKey is BVWNFCRGWRLKJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-9(2)13(10(3)14)8-11-5-4-6-12(7-11)15(16)17/h4-7,9-10,13H,8H2,1-3H3.
What are the key properties of 1-[2-(1-chloroethyl)-3-methylbutyl]-3-nitrobenzene?
1-[2-(1-chloroethyl)-3-methylbutyl]-3-nitrobenzene has a molecular weight of 255.75 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-chloroethyl)-3-methylbutyl]-3-nitrobenzene is sourced from PubChem (CID 63471502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).