2-methylbenzene-1,4-diamine;nitrobenzene

C13H15N3O2 — CID 174411742

IUPAC2-methylbenzene-1,4-diamine;nitrobenzene
SMILESCc1cc(N)ccc1N.O=[N+]([O-])c1ccccc1
InChIInChI=1S/C7H10N2.C6H5NO2/c1-5-4-6(8)2-3-7(5)9;8-7(9)6-4-2-1-3-5-6/h2-4H,8-9H2,1H3;1-5H
InChIKeyVLNYOVHQLWRBJM-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.75
Rot. Bonds1

About 2-methylbenzene-1,4-diamine;nitrobenzene

2-methylbenzene-1,4-diamine;nitrobenzene (PubChem CID 174411742) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 2-methylbenzene-1,4-diamine;nitrobenzene.

Molecular Properties

Compound Name2-methylbenzene-1,4-diamine;nitrobenzene
PubChem CID174411742
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name2-methylbenzene-1,4-diamine;nitrobenzene
SMILESCc1cc(N)ccc1N.O=[N+]([O-])c1ccccc1
InChIInChI=1S/C7H10N2.C6H5NO2/c1-5-4-6(8)2-3-7(5)9;8-7(9)6-4-2-1-3-5-6/h2-4H,8-9H2,1H3;1-5H
InChIKeyVLNYOVHQLWRBJM-UHFFFAOYSA-N
XLogP2.75
TPSA95.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-methylbenzene-1,4-diamine;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

aniline;2-methyl-5-nitroaniline
CID 154966094
2-methylbenzene-1,4-diamine;sulfane
CID 174900310
azane;nitrobenzene
CID 23197461
arsane;nitrobenzene
CID 174282180
benzene;iron;nitrobenzene
CID 174446919
calcium nitrobenzene
CID 67916702
azanium nitrobenzene
CID 22989049
methanamine;4-nitroaniline
CID 22708932
1,3-dinitrobenzene;3-methylaniline
CID 158923372
iron(3+);nitrobenzene;trichloride
CID 70503336
magnesium;hydride;nitrobenzene
CID 173371093
iron;methane;nitrobenzene
CID 175081715

Frequently Asked Questions

What is the IUPAC name of 2-methylbenzene-1,4-diamine;nitrobenzene?
The IUPAC name of 2-methylbenzene-1,4-diamine;nitrobenzene (CID 174411742) is 2-methylbenzene-1,4-diamine;nitrobenzene.
What is the SMILES notation for 2-methylbenzene-1,4-diamine;nitrobenzene?
The canonical SMILES for 2-methylbenzene-1,4-diamine;nitrobenzene is Cc1cc(N)ccc1N.O=[N+]([O-])c1ccccc1.
What is the InChIKey of 2-methylbenzene-1,4-diamine;nitrobenzene?
The InChIKey is VLNYOVHQLWRBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2.C6H5NO2/c1-5-4-6(8)2-3-7(5)9;8-7(9)6-4-2-1-3-5-6/h2-4H,8-9H2,1H3;1-5H.
What are the key properties of 2-methylbenzene-1,4-diamine;nitrobenzene?
2-methylbenzene-1,4-diamine;nitrobenzene has a molecular weight of 245.28 g/mol, XLogP of 2.75, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbenzene-1,4-diamine;nitrobenzene is sourced from PubChem (CID 174411742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).