[(E)-(3,3-dimethyl-2-bicyclo[5.1.0]oct-4-enylidene)amino]urea

C11H17N3O — CID 90481954

IUPAC[(E)-(3,3-dimethyl-2-bicyclo[5.1.0]oct-4-enylidene)amino]urea
SMILESCC1(C)C=CCC2CC2/C1=N\NC(N)=O
InChIInChI=1S/C11H17N3O/c1-11(2)5-3-4-7-6-8(7)9(11)13-14-10(12)15/h3,5,7-8H,4,6H2,1-2H3,(H3,12,14,15)/b13-9+
InChIKeyDTJKFXRRDPQKOC-UKTHLTGXSA-N
MW207.28 g/mol
LogP1.63
Rot. Bonds1

About [(E)-(3,3-dimethyl-2-bicyclo[5.1.0]oct-4-enylidene)amino]urea

[(E)-(3,3-dimethyl-2-bicyclo[5.1.0]oct-4-enylidene)amino]urea (PubChem CID 90481954) has the molecular formula C11H17N3O and a molecular weight of 207.28 g/mol. Its IUPAC name is [(E)-(3,3-dimethyl-2-bicyclo[5.1.0]oct-4-enylidene)amino]urea.

Molecular Properties

Compound Name[(E)-(3,3-dimethyl-2-bicyclo[5.1.0]oct-4-enylidene)amino]urea
PubChem CID90481954
Molecular FormulaC11H17N3O
Molecular Weight207.28 g/mol
Exact Mass207.14
IUPAC Name[(E)-(3,3-dimethyl-2-bicyclo[5.1.0]oct-4-enylidene)amino]urea
SMILESCC1(C)C=CCC2CC2/C1=N\NC(N)=O
InChIInChI=1S/C11H17N3O/c1-11(2)5-3-4-7-6-8(7)9(11)13-14-10(12)15/h3,5,7-8H,4,6H2,1-2H3,(H3,12,14,15)/b13-9+
InChIKeyDTJKFXRRDPQKOC-UKTHLTGXSA-N
XLogP1.63
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.28
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(E)-(3,3-dimethyl-2-bicyclo[5.1.0]oct-4-enylidene)amino]urea 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 [(E)-(3,3-dimethyl-2-bicyclo[5.1.0]oct-4-enylidene)amino]urea?
The IUPAC name of [(E)-(3,3-dimethyl-2-bicyclo[5.1.0]oct-4-enylidene)amino]urea (CID 90481954) is [(E)-(3,3-dimethyl-2-bicyclo[5.1.0]oct-4-enylidene)amino]urea.
What is the SMILES notation for [(E)-(3,3-dimethyl-2-bicyclo[5.1.0]oct-4-enylidene)amino]urea?
The canonical SMILES for [(E)-(3,3-dimethyl-2-bicyclo[5.1.0]oct-4-enylidene)amino]urea is CC1(C)C=CCC2CC2/C1=N\NC(N)=O.
What is the InChIKey of [(E)-(3,3-dimethyl-2-bicyclo[5.1.0]oct-4-enylidene)amino]urea?
The InChIKey is DTJKFXRRDPQKOC-UKTHLTGXSA-N. The full InChI is InChI=1S/C11H17N3O/c1-11(2)5-3-4-7-6-8(7)9(11)13-14-10(12)15/h3,5,7-8H,4,6H2,1-2H3,(H3,12,14,15)/b13-9+.
What are the key properties of [(E)-(3,3-dimethyl-2-bicyclo[5.1.0]oct-4-enylidene)amino]urea?
[(E)-(3,3-dimethyl-2-bicyclo[5.1.0]oct-4-enylidene)amino]urea has a molecular weight of 207.28 g/mol, XLogP of 1.63, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(3,3-dimethyl-2-bicyclo[5.1.0]oct-4-enylidene)amino]urea is sourced from PubChem (CID 90481954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).