1-cyclohexa-1,5-dien-1-yl-1-methylurea

C8H12N2O — CID 21105148

IUPAC1-cyclohexa-1,5-dien-1-yl-1-methylurea
SMILESCN(C(N)=O)C1=CCCC=C1
InChIInChI=1S/C8H12N2O/c1-10(8(9)11)7-5-3-2-4-6-7/h3,5-6H,2,4H2,1H3,(H2,9,11)
InChIKeyQIGSGKUODLZCTL-UHFFFAOYSA-N
MW152.20 g/mol
LogP1.23
Rot. Bonds1

About 1-cyclohexa-1,5-dien-1-yl-1-methylurea

1-cyclohexa-1,5-dien-1-yl-1-methylurea (PubChem CID 21105148) has the molecular formula C8H12N2O and a molecular weight of 152.20 g/mol. Its IUPAC name is 1-cyclohexa-1,5-dien-1-yl-1-methylurea.

Molecular Properties

Compound Name1-cyclohexa-1,5-dien-1-yl-1-methylurea
PubChem CID21105148
Molecular FormulaC8H12N2O
Molecular Weight152.20 g/mol
Exact Mass152.09
IUPAC Name1-cyclohexa-1,5-dien-1-yl-1-methylurea
SMILESCN(C(N)=O)C1=CCCC=C1
InChIInChI=1S/C8H12N2O/c1-10(8(9)11)7-5-3-2-4-6-7/h3,5-6H,2,4H2,1H3,(H2,9,11)
InChIKeyQIGSGKUODLZCTL-UHFFFAOYSA-N
XLogP1.23
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.20
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexa-1,5-dien-1-yl-1-methylurea?
The IUPAC name of 1-cyclohexa-1,5-dien-1-yl-1-methylurea (CID 21105148) is 1-cyclohexa-1,5-dien-1-yl-1-methylurea.
What is the SMILES notation for 1-cyclohexa-1,5-dien-1-yl-1-methylurea?
The canonical SMILES for 1-cyclohexa-1,5-dien-1-yl-1-methylurea is CN(C(N)=O)C1=CCCC=C1.
What is the InChIKey of 1-cyclohexa-1,5-dien-1-yl-1-methylurea?
The InChIKey is QIGSGKUODLZCTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O/c1-10(8(9)11)7-5-3-2-4-6-7/h3,5-6H,2,4H2,1H3,(H2,9,11).
What are the key properties of 1-cyclohexa-1,5-dien-1-yl-1-methylurea?
1-cyclohexa-1,5-dien-1-yl-1-methylurea has a molecular weight of 152.20 g/mol, XLogP of 1.23, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexa-1,5-dien-1-yl-1-methylurea is sourced from PubChem (CID 21105148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).