(4-methylcyclohexa-1,5-dien-1-yl)methylurea

C9H14N2O — CID 143565143

IUPAC(4-methylcyclohexa-1,5-dien-1-yl)methylurea
SMILESCC1C=CC(CNC(N)=O)=CC1
InChIInChI=1S/C9H14N2O/c1-7-2-4-8(5-3-7)6-11-9(10)12/h2,4-5,7H,3,6H2,1H3,(H3,10,11,12)
InChIKeyVPICNDFALVAJMN-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.18
Rot. Bonds2

About (4-methylcyclohexa-1,5-dien-1-yl)methylurea

(4-methylcyclohexa-1,5-dien-1-yl)methylurea (PubChem CID 143565143) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is (4-methylcyclohexa-1,5-dien-1-yl)methylurea.

Molecular Properties

Compound Name(4-methylcyclohexa-1,5-dien-1-yl)methylurea
PubChem CID143565143
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name(4-methylcyclohexa-1,5-dien-1-yl)methylurea
SMILESCC1C=CC(CNC(N)=O)=CC1
InChIInChI=1S/C9H14N2O/c1-7-2-4-8(5-3-7)6-11-9(10)12/h2,4-5,7H,3,6H2,1H3,(H3,10,11,12)
InChIKeyVPICNDFALVAJMN-UHFFFAOYSA-N
XLogP1.18
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (4-methylcyclohexa-1,5-dien-1-yl)methylurea?
The IUPAC name of (4-methylcyclohexa-1,5-dien-1-yl)methylurea (CID 143565143) is (4-methylcyclohexa-1,5-dien-1-yl)methylurea.
What is the SMILES notation for (4-methylcyclohexa-1,5-dien-1-yl)methylurea?
The canonical SMILES for (4-methylcyclohexa-1,5-dien-1-yl)methylurea is CC1C=CC(CNC(N)=O)=CC1.
What is the InChIKey of (4-methylcyclohexa-1,5-dien-1-yl)methylurea?
The InChIKey is VPICNDFALVAJMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O/c1-7-2-4-8(5-3-7)6-11-9(10)12/h2,4-5,7H,3,6H2,1H3,(H3,10,11,12).
What are the key properties of (4-methylcyclohexa-1,5-dien-1-yl)methylurea?
(4-methylcyclohexa-1,5-dien-1-yl)methylurea has a molecular weight of 166.22 g/mol, XLogP of 1.18, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylcyclohexa-1,5-dien-1-yl)methylurea is sourced from PubChem (CID 143565143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).