[(E)-[(2Z,4Z)-7-bicyclo[4.2.2]deca-2,4,9-trienylidene]amino]urea

C11H13N3O — CID 6186522

IUPAC[(E)-[(2Z,4Z)-7-bicyclo[4.2.2]deca-2,4,9-trienylidene]amino]urea
SMILESNC(=O)N/N=C1\CC2C=CC1/C=C\C=C/2
InChIInChI=1S/C11H13N3O/c12-11(15)14-13-10-7-8-3-1-2-4-9(10)6-5-8/h1-6,8-9H,7H2,(H3,12,14,15)/b3-1-,4-2-,13-10+
InChIKeyZBSXMTALDPPKMR-YNENHSKCSA-N
MW203.25 g/mol
LogP1.33
Rot. Bonds1

About [(E)-[(2Z,4Z)-7-bicyclo[4.2.2]deca-2,4,9-trienylidene]amino]urea

[(E)-[(2Z,4Z)-7-bicyclo[4.2.2]deca-2,4,9-trienylidene]amino]urea (PubChem CID 6186522) has the molecular formula C11H13N3O and a molecular weight of 203.25 g/mol. Its IUPAC name is [(E)-[(2Z,4Z)-7-bicyclo[4.2.2]deca-2,4,9-trienylidene]amino]urea.

Molecular Properties

Compound Name[(E)-[(2Z,4Z)-7-bicyclo[4.2.2]deca-2,4,9-trienylidene]amino]urea
PubChem CID6186522
Molecular FormulaC11H13N3O
Molecular Weight203.25 g/mol
Exact Mass203.11
IUPAC Name[(E)-[(2Z,4Z)-7-bicyclo[4.2.2]deca-2,4,9-trienylidene]amino]urea
SMILESNC(=O)N/N=C1\CC2C=CC1/C=C\C=C/2
InChIInChI=1S/C11H13N3O/c12-11(15)14-13-10-7-8-3-1-2-4-9(10)6-5-8/h1-6,8-9H,7H2,(H3,12,14,15)/b3-1-,4-2-,13-10+
InChIKeyZBSXMTALDPPKMR-YNENHSKCSA-N
XLogP1.33
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.25
LogP ≤ 51.33
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'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-[(2Z,4Z)-7-bicyclo[4.2.2]deca-2,4,9-trienylidene]amino]urea?
The IUPAC name of [(E)-[(2Z,4Z)-7-bicyclo[4.2.2]deca-2,4,9-trienylidene]amino]urea (CID 6186522) is [(E)-[(2Z,4Z)-7-bicyclo[4.2.2]deca-2,4,9-trienylidene]amino]urea.
What is the SMILES notation for [(E)-[(2Z,4Z)-7-bicyclo[4.2.2]deca-2,4,9-trienylidene]amino]urea?
The canonical SMILES for [(E)-[(2Z,4Z)-7-bicyclo[4.2.2]deca-2,4,9-trienylidene]amino]urea is NC(=O)N/N=C1\CC2C=CC1/C=C\C=C/2.
What is the InChIKey of [(E)-[(2Z,4Z)-7-bicyclo[4.2.2]deca-2,4,9-trienylidene]amino]urea?
The InChIKey is ZBSXMTALDPPKMR-YNENHSKCSA-N. The full InChI is InChI=1S/C11H13N3O/c12-11(15)14-13-10-7-8-3-1-2-4-9(10)6-5-8/h1-6,8-9H,7H2,(H3,12,14,15)/b3-1-,4-2-,13-10+.
What are the key properties of [(E)-[(2Z,4Z)-7-bicyclo[4.2.2]deca-2,4,9-trienylidene]amino]urea?
[(E)-[(2Z,4Z)-7-bicyclo[4.2.2]deca-2,4,9-trienylidene]amino]urea has a molecular weight of 203.25 g/mol, XLogP of 1.33, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[(2Z,4Z)-7-bicyclo[4.2.2]deca-2,4,9-trienylidene]amino]urea is sourced from PubChem (CID 6186522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).