N-methyl-2,4-dinitrocyclohexa-1,3-dien-1-amine

C7H9N3O4 — CID 163868016

IUPACN-methyl-2,4-dinitrocyclohexa-1,3-dien-1-amine
SMILESCNC1=C([N+](=O)[O-])C=C([N+](=O)[O-])CC1
InChIInChI=1S/C7H9N3O4/c1-8-6-3-2-5(9(11)12)4-7(6)10(13)14/h4,8H,2-3H2,1H3
InChIKeyPIITZSZVAUCFGQ-UHFFFAOYSA-N
MW199.17 g/mol
LogP0.65
Rot. Bonds3

About N-methyl-2,4-dinitrocyclohexa-1,3-dien-1-amine

N-methyl-2,4-dinitrocyclohexa-1,3-dien-1-amine (PubChem CID 163868016) has the molecular formula C7H9N3O4 and a molecular weight of 199.17 g/mol. Its IUPAC name is N-methyl-2,4-dinitrocyclohexa-1,3-dien-1-amine.

Molecular Properties

Compound NameN-methyl-2,4-dinitrocyclohexa-1,3-dien-1-amine
PubChem CID163868016
Molecular FormulaC7H9N3O4
Molecular Weight199.17 g/mol
Exact Mass199.06
IUPAC NameN-methyl-2,4-dinitrocyclohexa-1,3-dien-1-amine
SMILESCNC1=C([N+](=O)[O-])C=C([N+](=O)[O-])CC1
InChIInChI=1S/C7H9N3O4/c1-8-6-3-2-5(9(11)12)4-7(6)10(13)14/h4,8H,2-3H2,1H3
InChIKeyPIITZSZVAUCFGQ-UHFFFAOYSA-N
XLogP0.65
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.17
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-methyl-2,4-dinitrocyclohexa-1,3-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 N-methyl-2,4-dinitrocyclohexa-1,3-dien-1-amine?
The IUPAC name of N-methyl-2,4-dinitrocyclohexa-1,3-dien-1-amine (CID 163868016) is N-methyl-2,4-dinitrocyclohexa-1,3-dien-1-amine.
What is the SMILES notation for N-methyl-2,4-dinitrocyclohexa-1,3-dien-1-amine?
The canonical SMILES for N-methyl-2,4-dinitrocyclohexa-1,3-dien-1-amine is CNC1=C([N+](=O)[O-])C=C([N+](=O)[O-])CC1.
What is the InChIKey of N-methyl-2,4-dinitrocyclohexa-1,3-dien-1-amine?
The InChIKey is PIITZSZVAUCFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O4/c1-8-6-3-2-5(9(11)12)4-7(6)10(13)14/h4,8H,2-3H2,1H3.
What are the key properties of N-methyl-2,4-dinitrocyclohexa-1,3-dien-1-amine?
N-methyl-2,4-dinitrocyclohexa-1,3-dien-1-amine has a molecular weight of 199.17 g/mol, XLogP of 0.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2,4-dinitrocyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 163868016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).