[(E)-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)methylideneamino]urea

C11H17N3O — CID 90645500

IUPAC[(E)-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)methylideneamino]urea
SMILESCC1=C(/C=N/NC(N)=O)C(C)(C)CC=C1
InChIInChI=1S/C11H17N3O/c1-8-5-4-6-11(2,3)9(8)7-13-14-10(12)15/h4-5,7H,6H2,1-3H3,(H3,12,14,15)/b13-7+
InChIKeyBYGDUPYPACEZSR-NTUHNPAUSA-N
MW207.28 g/mol
LogP1.94
Rot. Bonds2

About [(E)-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)methylideneamino]urea

[(E)-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)methylideneamino]urea (PubChem CID 90645500) has the molecular formula C11H17N3O and a molecular weight of 207.28 g/mol. Its IUPAC name is [(E)-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)methylideneamino]urea.

Molecular Properties

Compound Name[(E)-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)methylideneamino]urea
PubChem CID90645500
Molecular FormulaC11H17N3O
Molecular Weight207.28 g/mol
Exact Mass207.14
IUPAC Name[(E)-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)methylideneamino]urea
SMILESCC1=C(/C=N/NC(N)=O)C(C)(C)CC=C1
InChIInChI=1S/C11H17N3O/c1-8-5-4-6-11(2,3)9(8)7-13-14-10(12)15/h4-5,7H,6H2,1-3H3,(H3,12,14,15)/b13-7+
InChIKeyBYGDUPYPACEZSR-NTUHNPAUSA-N
XLogP1.94
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.28
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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)-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)methylideneamino]urea?
The IUPAC name of [(E)-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)methylideneamino]urea (CID 90645500) is [(E)-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)methylideneamino]urea.
What is the SMILES notation for [(E)-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)methylideneamino]urea?
The canonical SMILES for [(E)-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)methylideneamino]urea is CC1=C(/C=N/NC(N)=O)C(C)(C)CC=C1.
What is the InChIKey of [(E)-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)methylideneamino]urea?
The InChIKey is BYGDUPYPACEZSR-NTUHNPAUSA-N. The full InChI is InChI=1S/C11H17N3O/c1-8-5-4-6-11(2,3)9(8)7-13-14-10(12)15/h4-5,7H,6H2,1-3H3,(H3,12,14,15)/b13-7+.
What are the key properties of [(E)-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)methylideneamino]urea?
[(E)-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)methylideneamino]urea has a molecular weight of 207.28 g/mol, XLogP of 1.94, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)methylideneamino]urea is sourced from PubChem (CID 90645500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).