3-methyl-5-nitroaniline

C7H8N2O2 — CID 3565037

IUPAC3-methyl-5-nitroaniline
SMILESCc1cc(N)cc([N+](=O)[O-])c1
InChIInChI=1S/C7H8N2O2/c1-5-2-6(8)4-7(3-5)9(10)11/h2-4H,8H2,1H3
InChIKeyDZIJEXQVMORGQX-UHFFFAOYSA-N
MW152.15 g/mol
LogP1.49
Rot. Bonds1

About 3-methyl-5-nitroaniline

3-methyl-5-nitroaniline (PubChem CID 3565037) has the molecular formula C7H8N2O2 and a molecular weight of 152.15 g/mol. Its IUPAC name is 3-methyl-5-nitroaniline.

Molecular Properties

Compound Name3-methyl-5-nitroaniline
PubChem CID3565037
Molecular FormulaC7H8N2O2
Molecular Weight152.15 g/mol
Exact Mass152.06
IUPAC Name3-methyl-5-nitroaniline
SMILESCc1cc(N)cc([N+](=O)[O-])c1
InChIInChI=1S/C7H8N2O2/c1-5-2-6(8)4-7(3-5)9(10)11/h2-4H,8H2,1H3
InChIKeyDZIJEXQVMORGQX-UHFFFAOYSA-N
XLogP1.49
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.15
LogP ≤ 51.49
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-methyl-5-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

2,4,6-Trinitrotoluene
CID 8376
3-Nitrotoluene
CID 7422
3-Nitroaniline
CID 7423
2,6-Dinitrotoluene
CID 11813
4-Amino-2,6-Dinitrotoluene
CID 29574
2-Amino-4,6-Dinitrotoluene
CID 37182
2,4-Dinitrotoluene
CID 8461
2-Methyl-5-Nitroaniline
CID 7444
4-Methyl-3-nitroaniline
CID 8390
2,5-Dinitrotoluene
CID 12075
3,5-Dinitrotoluene
CID 12067
Nitro-p-xylene
CID 6974

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-nitroaniline?
The IUPAC name of 3-methyl-5-nitroaniline (CID 3565037) is 3-methyl-5-nitroaniline.
What is the SMILES notation for 3-methyl-5-nitroaniline?
The canonical SMILES for 3-methyl-5-nitroaniline is Cc1cc(N)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-methyl-5-nitroaniline?
The InChIKey is DZIJEXQVMORGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O2/c1-5-2-6(8)4-7(3-5)9(10)11/h2-4H,8H2,1H3.
What are the key properties of 3-methyl-5-nitroaniline?
3-methyl-5-nitroaniline has a molecular weight of 152.15 g/mol, XLogP of 1.49, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-nitroaniline is sourced from PubChem (CID 3565037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).