4-ethyl-2-N-methyl-5-nitrobenzene-1,2-diamine

C9H13N3O2 — CID 54117826

IUPAC4-ethyl-2-N-methyl-5-nitrobenzene-1,2-diamine
SMILESCCc1cc(NC)c(N)cc1[N+](=O)[O-]
InChIInChI=1S/C9H13N3O2/c1-3-6-4-8(11-2)7(10)5-9(6)12(13)14/h4-5,11H,3,10H2,1-2H3
InChIKeyNLOXZUCCUKBOBS-UHFFFAOYSA-N
MW195.22 g/mol
LogP1.78
Rot. Bonds3

About 4-ethyl-2-N-methyl-5-nitrobenzene-1,2-diamine

4-ethyl-2-N-methyl-5-nitrobenzene-1,2-diamine (PubChem CID 54117826) has the molecular formula C9H13N3O2 and a molecular weight of 195.22 g/mol. Its IUPAC name is 4-ethyl-2-N-methyl-5-nitrobenzene-1,2-diamine.

Molecular Properties

Compound Name4-ethyl-2-N-methyl-5-nitrobenzene-1,2-diamine
PubChem CID54117826
Molecular FormulaC9H13N3O2
Molecular Weight195.22 g/mol
Exact Mass195.10
IUPAC Name4-ethyl-2-N-methyl-5-nitrobenzene-1,2-diamine
SMILESCCc1cc(NC)c(N)cc1[N+](=O)[O-]
InChIInChI=1S/C9H13N3O2/c1-3-6-4-8(11-2)7(10)5-9(6)12(13)14/h4-5,11H,3,10H2,1-2H3
InChIKeyNLOXZUCCUKBOBS-UHFFFAOYSA-N
XLogP1.78
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 51.78
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 4-ethyl-2-N-methyl-5-nitrobenzene-1,2-diamine 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

3-N-methyl-4-nitrobenzene-1,3-diamine
CID 54558907
4-amino-3-ethylphenol;3-ethyl-4-nitrophenol
CID 159911548
N-methyl-2-nitro-5-(trifluoromethyl)aniline;2-N-methyl-4-(trifluoromethyl)benzene-1,2-diamine
CID 164983746
4,5-dichloro-N-methyl-2-nitroaniline;methanamine
CID 159967035
(3-ethyl-4-nitrophenyl)methanamine
CID 168908904
2,5-diethyl-4-nitro-1-oxidopyridin-1-ium
CID 134096694
2-ethylsulfanyl-5-nitrobenzene-1,4-diamine
CID 15295156
2-amino-5-methyl-4-nitrophenol
CID 12781867
N-(4-chloro-5-ethyl-2-nitrophenyl)acetamide
CID 119091094
3-ethyl-4-nitrobenzamide
CID 67525718
3-(aminomethyl)-N-methyl-4-nitroaniline
CID 82503839
4-ethyl-3-nitrobenzamide
CID 57169483

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-N-methyl-5-nitrobenzene-1,2-diamine?
The IUPAC name of 4-ethyl-2-N-methyl-5-nitrobenzene-1,2-diamine (CID 54117826) is 4-ethyl-2-N-methyl-5-nitrobenzene-1,2-diamine.
What is the SMILES notation for 4-ethyl-2-N-methyl-5-nitrobenzene-1,2-diamine?
The canonical SMILES for 4-ethyl-2-N-methyl-5-nitrobenzene-1,2-diamine is CCc1cc(NC)c(N)cc1[N+](=O)[O-].
What is the InChIKey of 4-ethyl-2-N-methyl-5-nitrobenzene-1,2-diamine?
The InChIKey is NLOXZUCCUKBOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2/c1-3-6-4-8(11-2)7(10)5-9(6)12(13)14/h4-5,11H,3,10H2,1-2H3.
What are the key properties of 4-ethyl-2-N-methyl-5-nitrobenzene-1,2-diamine?
4-ethyl-2-N-methyl-5-nitrobenzene-1,2-diamine has a molecular weight of 195.22 g/mol, XLogP of 1.78, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-N-methyl-5-nitrobenzene-1,2-diamine is sourced from PubChem (CID 54117826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).