6-methyl-1,5-dinitrocyclohexa-2,4-dien-1-amine

C7H9N3O4 — CID 87853493

IUPAC6-methyl-1,5-dinitrocyclohexa-2,4-dien-1-amine
SMILESCC1C([N+](=O)[O-])=CC=CC1(N)[N+](=O)[O-]
InChIInChI=1S/C7H9N3O4/c1-5-6(9(11)12)3-2-4-7(5,8)10(13)14/h2-5H,8H2,1H3
InChIKeyGZPRQWZLTJDZLF-UHFFFAOYSA-N
MW199.17 g/mol
LogP0.28
Rot. Bonds2

About 6-methyl-1,5-dinitrocyclohexa-2,4-dien-1-amine

6-methyl-1,5-dinitrocyclohexa-2,4-dien-1-amine (PubChem CID 87853493) has the molecular formula C7H9N3O4 and a molecular weight of 199.17 g/mol. Its IUPAC name is 6-methyl-1,5-dinitrocyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name6-methyl-1,5-dinitrocyclohexa-2,4-dien-1-amine
PubChem CID87853493
Molecular FormulaC7H9N3O4
Molecular Weight199.17 g/mol
Exact Mass199.06
IUPAC Name6-methyl-1,5-dinitrocyclohexa-2,4-dien-1-amine
SMILESCC1C([N+](=O)[O-])=CC=CC1(N)[N+](=O)[O-]
InChIInChI=1S/C7H9N3O4/c1-5-6(9(11)12)3-2-4-7(5,8)10(13)14/h2-5H,8H2,1H3
InChIKeyGZPRQWZLTJDZLF-UHFFFAOYSA-N
XLogP0.28
TPSA112.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.17
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-methyl-1,5-dinitrocyclohexa-2,4-dien-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-methyl-1,5-dinitrocyclohexa-2,4-dien-1-amine?
The IUPAC name of 6-methyl-1,5-dinitrocyclohexa-2,4-dien-1-amine (CID 87853493) is 6-methyl-1,5-dinitrocyclohexa-2,4-dien-1-amine.
What is the SMILES notation for 6-methyl-1,5-dinitrocyclohexa-2,4-dien-1-amine?
The canonical SMILES for 6-methyl-1,5-dinitrocyclohexa-2,4-dien-1-amine is CC1C([N+](=O)[O-])=CC=CC1(N)[N+](=O)[O-].
What is the InChIKey of 6-methyl-1,5-dinitrocyclohexa-2,4-dien-1-amine?
The InChIKey is GZPRQWZLTJDZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O4/c1-5-6(9(11)12)3-2-4-7(5,8)10(13)14/h2-5H,8H2,1H3.
What are the key properties of 6-methyl-1,5-dinitrocyclohexa-2,4-dien-1-amine?
6-methyl-1,5-dinitrocyclohexa-2,4-dien-1-amine has a molecular weight of 199.17 g/mol, XLogP of 0.28, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1,5-dinitrocyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 87853493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).