[(E)-cycloocta-2,6-dien-1-ylideneamino]urea

C9H13N3O — CID 129403766

IUPAC[(E)-cycloocta-2,6-dien-1-ylideneamino]urea
SMILESNC(=O)N/N=C1/C=CCCC=CC1
InChIInChI=1S/C9H13N3O/c10-9(13)12-11-8-6-4-2-1-3-5-7-8/h2,4-5,7H,1,3,6H2,(H3,10,12,13)/b4-2?,7-5?,11-8+
InChIKeyCHLUUKWFISHSAN-CPFOSSIXSA-N
MW179.22 g/mol
LogP1.31
Rot. Bonds1

About [(E)-cycloocta-2,6-dien-1-ylideneamino]urea

[(E)-cycloocta-2,6-dien-1-ylideneamino]urea (PubChem CID 129403766) has the molecular formula C9H13N3O and a molecular weight of 179.22 g/mol. Its IUPAC name is [(E)-cycloocta-2,6-dien-1-ylideneamino]urea.

Molecular Properties

Compound Name[(E)-cycloocta-2,6-dien-1-ylideneamino]urea
PubChem CID129403766
Molecular FormulaC9H13N3O
Molecular Weight179.22 g/mol
Exact Mass179.11
IUPAC Name[(E)-cycloocta-2,6-dien-1-ylideneamino]urea
SMILESNC(=O)N/N=C1/C=CCCC=CC1
InChIInChI=1S/C9H13N3O/c10-9(13)12-11-8-6-4-2-1-3-5-7-8/h2,4-5,7H,1,3,6H2,(H3,10,12,13)/b4-2?,7-5?,11-8+
InChIKeyCHLUUKWFISHSAN-CPFOSSIXSA-N
XLogP1.31
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.31
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)-cycloocta-2,6-dien-1-ylideneamino]urea?
The IUPAC name of [(E)-cycloocta-2,6-dien-1-ylideneamino]urea (CID 129403766) is [(E)-cycloocta-2,6-dien-1-ylideneamino]urea.
What is the SMILES notation for [(E)-cycloocta-2,6-dien-1-ylideneamino]urea?
The canonical SMILES for [(E)-cycloocta-2,6-dien-1-ylideneamino]urea is NC(=O)N/N=C1/C=CCCC=CC1.
What is the InChIKey of [(E)-cycloocta-2,6-dien-1-ylideneamino]urea?
The InChIKey is CHLUUKWFISHSAN-CPFOSSIXSA-N. The full InChI is InChI=1S/C9H13N3O/c10-9(13)12-11-8-6-4-2-1-3-5-7-8/h2,4-5,7H,1,3,6H2,(H3,10,12,13)/b4-2?,7-5?,11-8+.
What are the key properties of [(E)-cycloocta-2,6-dien-1-ylideneamino]urea?
[(E)-cycloocta-2,6-dien-1-ylideneamino]urea has a molecular weight of 179.22 g/mol, XLogP of 1.31, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-cycloocta-2,6-dien-1-ylideneamino]urea is sourced from PubChem (CID 129403766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).