1-(6-iminocyclohexa-2,4-dien-1-yl)-3-methylideneurea

C8H9N3O — CID 139917589

IUPAC1-(6-iminocyclohexa-2,4-dien-1-yl)-3-methylideneurea
SMILES[H]/N=C1\C=CC=CC1NC(=O)N=C
InChIInChI=1S/C8H9N3O/c1-10-8(12)11-7-5-3-2-4-6(7)9/h2-5,7,9H,1H2,(H,11,12)/b9-6+
InChIKeyFNASIQOKALGISN-RMKNXTFCSA-N
MW163.18 g/mol
LogP0.91
Rot. Bonds1

About 1-(6-iminocyclohexa-2,4-dien-1-yl)-3-methylideneurea

1-(6-iminocyclohexa-2,4-dien-1-yl)-3-methylideneurea (PubChem CID 139917589) has the molecular formula C8H9N3O and a molecular weight of 163.18 g/mol. Its IUPAC name is 1-(6-iminocyclohexa-2,4-dien-1-yl)-3-methylideneurea.

Molecular Properties

Compound Name1-(6-iminocyclohexa-2,4-dien-1-yl)-3-methylideneurea
PubChem CID139917589
Molecular FormulaC8H9N3O
Molecular Weight163.18 g/mol
Exact Mass163.07
IUPAC Name1-(6-iminocyclohexa-2,4-dien-1-yl)-3-methylideneurea
SMILES[H]/N=C1\C=CC=CC1NC(=O)N=C
InChIInChI=1S/C8H9N3O/c1-10-8(12)11-7-5-3-2-4-6(7)9/h2-5,7,9H,1H2,(H,11,12)/b9-6+
InChIKeyFNASIQOKALGISN-RMKNXTFCSA-N
XLogP0.91
TPSA65.31 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-(6-iminocyclohexa-2,4-dien-1-yl)-3-methylideneurea 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 1-(6-iminocyclohexa-2,4-dien-1-yl)-3-methylideneurea?
The IUPAC name of 1-(6-iminocyclohexa-2,4-dien-1-yl)-3-methylideneurea (CID 139917589) is 1-(6-iminocyclohexa-2,4-dien-1-yl)-3-methylideneurea.
What is the SMILES notation for 1-(6-iminocyclohexa-2,4-dien-1-yl)-3-methylideneurea?
The canonical SMILES for 1-(6-iminocyclohexa-2,4-dien-1-yl)-3-methylideneurea is [H]/N=C1\C=CC=CC1NC(=O)N=C.
What is the InChIKey of 1-(6-iminocyclohexa-2,4-dien-1-yl)-3-methylideneurea?
The InChIKey is FNASIQOKALGISN-RMKNXTFCSA-N. The full InChI is InChI=1S/C8H9N3O/c1-10-8(12)11-7-5-3-2-4-6(7)9/h2-5,7,9H,1H2,(H,11,12)/b9-6+.
What are the key properties of 1-(6-iminocyclohexa-2,4-dien-1-yl)-3-methylideneurea?
1-(6-iminocyclohexa-2,4-dien-1-yl)-3-methylideneurea has a molecular weight of 163.18 g/mol, XLogP of 0.91, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-iminocyclohexa-2,4-dien-1-yl)-3-methylideneurea is sourced from PubChem (CID 139917589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).