2-(2-chloro-2-cyclopropylethyl)-1-methyl-3-nitrobenzene

C12H14ClNO2 — CID 115554188

IUPAC2-(2-chloro-2-cyclopropylethyl)-1-methyl-3-nitrobenzene
SMILESCc1cccc([N+](=O)[O-])c1CC(Cl)C1CC1
InChIInChI=1S/C12H14ClNO2/c1-8-3-2-4-12(14(15)16)10(8)7-11(13)9-5-6-9/h2-4,9,11H,5-7H2,1H3
InChIKeyMDWHHPZLUIARCF-UHFFFAOYSA-N
MW239.70 g/mol
LogP3.46
Rot. Bonds4

About 2-(2-chloro-2-cyclopropylethyl)-1-methyl-3-nitrobenzene

2-(2-chloro-2-cyclopropylethyl)-1-methyl-3-nitrobenzene (PubChem CID 115554188) has the molecular formula C12H14ClNO2 and a molecular weight of 239.70 g/mol. Its IUPAC name is 2-(2-chloro-2-cyclopropylethyl)-1-methyl-3-nitrobenzene.

Molecular Properties

Compound Name2-(2-chloro-2-cyclopropylethyl)-1-methyl-3-nitrobenzene
PubChem CID115554188
Molecular FormulaC12H14ClNO2
Molecular Weight239.70 g/mol
Exact Mass239.07
IUPAC Name2-(2-chloro-2-cyclopropylethyl)-1-methyl-3-nitrobenzene
SMILESCc1cccc([N+](=O)[O-])c1CC(Cl)C1CC1
InChIInChI=1S/C12H14ClNO2/c1-8-3-2-4-12(14(15)16)10(8)7-11(13)9-5-6-9/h2-4,9,11H,5-7H2,1H3
InChIKeyMDWHHPZLUIARCF-UHFFFAOYSA-N
XLogP3.46
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.70
LogP ≤ 53.46
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-(2-chloro-2-cyclopropylethyl)-1-methyl-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-cyclopropyl-N-methyl-2-(2-methyl-6-nitrophenyl)ethanamine
CID 115554145
methyl 2-chloro-3-(2-methyl-6-nitrophenyl)propanoate
CID 83194876
2-(2-chloro-2-cyclopropylethyl)-3-nitropyridine
CID 63353206
3-methyl-1-(2-methyl-6-nitrophenyl)butan-2-ol
CID 115554163
2-(2-chloro-2-cyclopropylethyl)-6-methyl-3-nitropyridine
CID 81137768
2-(cyclopentyloxymethyl)-1-methyl-3-nitrobenzene
CID 122651735
N-methyl-1-(2-methyl-6-nitrophenyl)pentan-2-amine
CID 115554130
1-(3-chloro-3-cyclopropylpropyl)-2-fluoro-3-nitrobenzene
CID 107350564
N-ethyl-3,3-dimethyl-1-(2-methyl-6-nitrophenyl)butan-2-amine
CID 115554122
1-(2-methyl-6-nitrophenyl)-N-propylbutan-2-amine
CID 115554126
1-(2-chloro-2-cyclopropylethyl)-2-methylbenzene
CID 63015916
1-(2-chloro-2-cyclopropylethyl)-4-methoxy-2-nitrobenzene
CID 63353069

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-2-cyclopropylethyl)-1-methyl-3-nitrobenzene?
The IUPAC name of 2-(2-chloro-2-cyclopropylethyl)-1-methyl-3-nitrobenzene (CID 115554188) is 2-(2-chloro-2-cyclopropylethyl)-1-methyl-3-nitrobenzene.
What is the SMILES notation for 2-(2-chloro-2-cyclopropylethyl)-1-methyl-3-nitrobenzene?
The canonical SMILES for 2-(2-chloro-2-cyclopropylethyl)-1-methyl-3-nitrobenzene is Cc1cccc([N+](=O)[O-])c1CC(Cl)C1CC1.
What is the InChIKey of 2-(2-chloro-2-cyclopropylethyl)-1-methyl-3-nitrobenzene?
The InChIKey is MDWHHPZLUIARCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO2/c1-8-3-2-4-12(14(15)16)10(8)7-11(13)9-5-6-9/h2-4,9,11H,5-7H2,1H3.
What are the key properties of 2-(2-chloro-2-cyclopropylethyl)-1-methyl-3-nitrobenzene?
2-(2-chloro-2-cyclopropylethyl)-1-methyl-3-nitrobenzene has a molecular weight of 239.70 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-2-cyclopropylethyl)-1-methyl-3-nitrobenzene is sourced from PubChem (CID 115554188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).