1-(3-chloro-1-nitrobutyl)-3-methylbenzene

C11H14ClNO2 — CID 155059699

IUPAC1-(3-chloro-1-nitrobutyl)-3-methylbenzene
SMILESCc1cccc(C(CC(C)Cl)[N+](=O)[O-])c1
InChIInChI=1S/C11H14ClNO2/c1-8-4-3-5-10(6-8)11(13(14)15)7-9(2)12/h3-6,9,11H,7H2,1-2H3
InChIKeyIFECVBOPMRYYDT-UHFFFAOYSA-N
MW227.69 g/mol
LogP3.33
Rot. Bonds4

About 1-(3-chloro-1-nitrobutyl)-3-methylbenzene

1-(3-chloro-1-nitrobutyl)-3-methylbenzene (PubChem CID 155059699) has the molecular formula C11H14ClNO2 and a molecular weight of 227.69 g/mol. Its IUPAC name is 1-(3-chloro-1-nitrobutyl)-3-methylbenzene.

Molecular Properties

Compound Name1-(3-chloro-1-nitrobutyl)-3-methylbenzene
PubChem CID155059699
Molecular FormulaC11H14ClNO2
Molecular Weight227.69 g/mol
Exact Mass227.07
IUPAC Name1-(3-chloro-1-nitrobutyl)-3-methylbenzene
SMILESCc1cccc(C(CC(C)Cl)[N+](=O)[O-])c1
InChIInChI=1S/C11H14ClNO2/c1-8-4-3-5-10(6-8)11(13(14)15)7-9(2)12/h3-6,9,11H,7H2,1-2H3
InChIKeyIFECVBOPMRYYDT-UHFFFAOYSA-N
XLogP3.33
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.69
LogP ≤ 53.33
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-(3-chloro-1-nitrobutyl)-3-methylbenzene 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

hydrogen peroxide;bis(1-methyl-3-propan-2-ylbenzene)
CID 172708535
benzene;ethane;1-methyl-3-propan-2-ylbenzene
CID 143383161
CID 142381961
CID 142381961
(1R)-N-[(4-chloro-3-nitrophenyl)methyl]-1-(3-methylphenyl)ethanamine
CID 115558198
[1-(3-methylphenyl)ethylamino]methanolate
CID 163854725
3-methyl-2-(3-methylphenyl)butanoyl chloride
CID 23465341
(1R)-N-[1-(3-methylphenyl)ethyl]-1-phenylethanamine
CID 79040987
nitric acid;1,3-xylene
CID 172865118
ethane;1-methyl-3-propan-2-ylbenzene
CID 142020139
2,2-bis(3-methylphenyl)ethylphosphane
CID 175045111
1-methyl-3-[1,2,2-tris(3-methylphenyl)ethyl]benzene
CID 117071538
(1R)-1-(3-methylphenyl)ethanesulfinate
CID 156519254

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-1-nitrobutyl)-3-methylbenzene?
The IUPAC name of 1-(3-chloro-1-nitrobutyl)-3-methylbenzene (CID 155059699) is 1-(3-chloro-1-nitrobutyl)-3-methylbenzene.
What is the SMILES notation for 1-(3-chloro-1-nitrobutyl)-3-methylbenzene?
The canonical SMILES for 1-(3-chloro-1-nitrobutyl)-3-methylbenzene is Cc1cccc(C(CC(C)Cl)[N+](=O)[O-])c1.
What is the InChIKey of 1-(3-chloro-1-nitrobutyl)-3-methylbenzene?
The InChIKey is IFECVBOPMRYYDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO2/c1-8-4-3-5-10(6-8)11(13(14)15)7-9(2)12/h3-6,9,11H,7H2,1-2H3.
What are the key properties of 1-(3-chloro-1-nitrobutyl)-3-methylbenzene?
1-(3-chloro-1-nitrobutyl)-3-methylbenzene has a molecular weight of 227.69 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-1-nitrobutyl)-3-methylbenzene is sourced from PubChem (CID 155059699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).