1-cyclohexa-1,3-dien-1-yl-3-methylurea

C8H12N2O — CID 89188305

IUPAC1-cyclohexa-1,3-dien-1-yl-3-methylurea
SMILESCNC(=O)NC1=CC=CCC1
InChIInChI=1S/C8H12N2O/c1-9-8(11)10-7-5-3-2-4-6-7/h2-3,5H,4,6H2,1H3,(H2,9,10,11)
InChIKeyOGAOEQWTHIFVHY-UHFFFAOYSA-N
MW152.20 g/mol
LogP1.15
Rot. Bonds1

About 1-cyclohexa-1,3-dien-1-yl-3-methylurea

1-cyclohexa-1,3-dien-1-yl-3-methylurea (PubChem CID 89188305) has the molecular formula C8H12N2O and a molecular weight of 152.20 g/mol. Its IUPAC name is 1-cyclohexa-1,3-dien-1-yl-3-methylurea.

Molecular Properties

Compound Name1-cyclohexa-1,3-dien-1-yl-3-methylurea
PubChem CID89188305
Molecular FormulaC8H12N2O
Molecular Weight152.20 g/mol
Exact Mass152.09
IUPAC Name1-cyclohexa-1,3-dien-1-yl-3-methylurea
SMILESCNC(=O)NC1=CC=CCC1
InChIInChI=1S/C8H12N2O/c1-9-8(11)10-7-5-3-2-4-6-7/h2-3,5H,4,6H2,1H3,(H2,9,10,11)
InChIKeyOGAOEQWTHIFVHY-UHFFFAOYSA-N
XLogP1.15
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.20
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexa-1,3-dien-1-yl-3-methylurea?
The IUPAC name of 1-cyclohexa-1,3-dien-1-yl-3-methylurea (CID 89188305) is 1-cyclohexa-1,3-dien-1-yl-3-methylurea.
What is the SMILES notation for 1-cyclohexa-1,3-dien-1-yl-3-methylurea?
The canonical SMILES for 1-cyclohexa-1,3-dien-1-yl-3-methylurea is CNC(=O)NC1=CC=CCC1.
What is the InChIKey of 1-cyclohexa-1,3-dien-1-yl-3-methylurea?
The InChIKey is OGAOEQWTHIFVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O/c1-9-8(11)10-7-5-3-2-4-6-7/h2-3,5H,4,6H2,1H3,(H2,9,10,11).
What are the key properties of 1-cyclohexa-1,3-dien-1-yl-3-methylurea?
1-cyclohexa-1,3-dien-1-yl-3-methylurea has a molecular weight of 152.20 g/mol, XLogP of 1.15, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexa-1,3-dien-1-yl-3-methylurea is sourced from PubChem (CID 89188305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).