3-nitrocyclohepta-2,4,6-triene-1,4-diamine

C7H9N3O2 — CID 143373912

IUPAC3-nitrocyclohepta-2,4,6-triene-1,4-diamine
SMILESNC1=CC=CC(N)C=C1[N+](=O)[O-]
InChIInChI=1S/C7H9N3O2/c8-5-2-1-3-6(9)7(4-5)10(11)12/h1-5H,8-9H2
InChIKeyWSCZMBCMOFFORR-UHFFFAOYSA-N
MW167.17 g/mol
LogP-0.11
Rot. Bonds1

About 3-nitrocyclohepta-2,4,6-triene-1,4-diamine

3-nitrocyclohepta-2,4,6-triene-1,4-diamine (PubChem CID 143373912) has the molecular formula C7H9N3O2 and a molecular weight of 167.17 g/mol. Its IUPAC name is 3-nitrocyclohepta-2,4,6-triene-1,4-diamine.

Molecular Properties

Compound Name3-nitrocyclohepta-2,4,6-triene-1,4-diamine
PubChem CID143373912
Molecular FormulaC7H9N3O2
Molecular Weight167.17 g/mol
Exact Mass167.07
IUPAC Name3-nitrocyclohepta-2,4,6-triene-1,4-diamine
SMILESNC1=CC=CC(N)C=C1[N+](=O)[O-]
InChIInChI=1S/C7H9N3O2/c8-5-2-1-3-6(9)7(4-5)10(11)12/h1-5H,8-9H2
InChIKeyWSCZMBCMOFFORR-UHFFFAOYSA-N
XLogP-0.11
TPSA95.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.17
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-nitrocyclohepta-2,4,6-triene-1,4-diamine 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 3-nitrocyclohepta-2,4,6-triene-1,4-diamine?
The IUPAC name of 3-nitrocyclohepta-2,4,6-triene-1,4-diamine (CID 143373912) is 3-nitrocyclohepta-2,4,6-triene-1,4-diamine.
What is the SMILES notation for 3-nitrocyclohepta-2,4,6-triene-1,4-diamine?
The canonical SMILES for 3-nitrocyclohepta-2,4,6-triene-1,4-diamine is NC1=CC=CC(N)C=C1[N+](=O)[O-].
What is the InChIKey of 3-nitrocyclohepta-2,4,6-triene-1,4-diamine?
The InChIKey is WSCZMBCMOFFORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O2/c8-5-2-1-3-6(9)7(4-5)10(11)12/h1-5H,8-9H2.
What are the key properties of 3-nitrocyclohepta-2,4,6-triene-1,4-diamine?
3-nitrocyclohepta-2,4,6-triene-1,4-diamine has a molecular weight of 167.17 g/mol, XLogP of -0.11, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitrocyclohepta-2,4,6-triene-1,4-diamine is sourced from PubChem (CID 143373912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).