3-chloro-5-methyl-4-nitroaniline

C7H7ClN2O2 — CID 130951026

IUPAC3-chloro-5-methyl-4-nitroaniline
SMILESCc1cc(N)cc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C7H7ClN2O2/c1-4-2-5(9)3-6(8)7(4)10(11)12/h2-3H,9H2,1H3
InChIKeyZHIWPHLTSWACQO-UHFFFAOYSA-N
MW186.60 g/mol
LogP2.14
Rot. Bonds1

About 3-chloro-5-methyl-4-nitroaniline

3-chloro-5-methyl-4-nitroaniline (PubChem CID 130951026) has the molecular formula C7H7ClN2O2 and a molecular weight of 186.60 g/mol. Its IUPAC name is 3-chloro-5-methyl-4-nitroaniline.

Molecular Properties

Compound Name3-chloro-5-methyl-4-nitroaniline
PubChem CID130951026
Molecular FormulaC7H7ClN2O2
Molecular Weight186.60 g/mol
Exact Mass186.02
IUPAC Name3-chloro-5-methyl-4-nitroaniline
SMILESCc1cc(N)cc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C7H7ClN2O2/c1-4-2-5(9)3-6(8)7(4)10(11)12/h2-3H,9H2,1H3
InChIKeyZHIWPHLTSWACQO-UHFFFAOYSA-N
XLogP2.14
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.60
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-chloro-5-methyl-4-nitroaniline 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-chloro-5-iodo-3-methyl-2-nitrobenzene
CID 131166880
3-chloro-5-methyl-4-nitrobenzenethiol
CID 130864737
3-chloro-5-methyl-4-nitrobenzenesulfonamide
CID 135743483
ethyl 5-amino-3-chloro-2-nitrobenzoate
CID 171022222
1,3-dichloro-4,5-dimethyl-2-nitrobenzene
CID 20726985
1,5-dichloro-2,3,4-trinitrobenzene
CID 172863590
4,6-dichloro-2-nitrobenzene-1,3-diamine
CID 131861506
3,4-dichloro-5-nitroaniline
CID 121228417
methyl 2-(5-amino-3-methyl-2-nitrophenyl)acetate
CID 171030736
methyl 4-amino-2-chloro-6-methylbenzoate;methyl 2,6-dichloro-4-nitrobenzoate
CID 160953630
4,6-dichloro-3-methylsulfinyl-2-nitroaniline
CID 117059425
1-(4-amino-2-chloro-6-nitrophenyl)ethanone
CID 131333468

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-methyl-4-nitroaniline?
The IUPAC name of 3-chloro-5-methyl-4-nitroaniline (CID 130951026) is 3-chloro-5-methyl-4-nitroaniline.
What is the SMILES notation for 3-chloro-5-methyl-4-nitroaniline?
The canonical SMILES for 3-chloro-5-methyl-4-nitroaniline is Cc1cc(N)cc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 3-chloro-5-methyl-4-nitroaniline?
The InChIKey is ZHIWPHLTSWACQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClN2O2/c1-4-2-5(9)3-6(8)7(4)10(11)12/h2-3H,9H2,1H3.
What are the key properties of 3-chloro-5-methyl-4-nitroaniline?
3-chloro-5-methyl-4-nitroaniline has a molecular weight of 186.60 g/mol, XLogP of 2.14, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-methyl-4-nitroaniline is sourced from PubChem (CID 130951026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).