1-(cyclohexa-1,3-dien-1-ylmethyl)-3-methylurea

C9H14N2O — CID 89168612

IUPAC1-(cyclohexa-1,3-dien-1-ylmethyl)-3-methylurea
SMILESCNC(=O)NCC1=CC=CCC1
InChIInChI=1S/C9H14N2O/c1-10-9(12)11-7-8-5-3-2-4-6-8/h2-3,5H,4,6-7H2,1H3,(H2,10,11,12)
InChIKeyVNTOJTCCDWYMCV-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.19
Rot. Bonds2

About 1-(cyclohexa-1,3-dien-1-ylmethyl)-3-methylurea

1-(cyclohexa-1,3-dien-1-ylmethyl)-3-methylurea (PubChem CID 89168612) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is 1-(cyclohexa-1,3-dien-1-ylmethyl)-3-methylurea.

Molecular Properties

Compound Name1-(cyclohexa-1,3-dien-1-ylmethyl)-3-methylurea
PubChem CID89168612
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name1-(cyclohexa-1,3-dien-1-ylmethyl)-3-methylurea
SMILESCNC(=O)NCC1=CC=CCC1
InChIInChI=1S/C9H14N2O/c1-10-9(12)11-7-8-5-3-2-4-6-8/h2-3,5H,4,6-7H2,1H3,(H2,10,11,12)
InChIKeyVNTOJTCCDWYMCV-UHFFFAOYSA-N
XLogP1.19
TPSA41.13 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 ≤ 51.19
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-ylmethyl)-3-methylurea?
The IUPAC name of 1-(cyclohexa-1,3-dien-1-ylmethyl)-3-methylurea (CID 89168612) is 1-(cyclohexa-1,3-dien-1-ylmethyl)-3-methylurea.
What is the SMILES notation for 1-(cyclohexa-1,3-dien-1-ylmethyl)-3-methylurea?
The canonical SMILES for 1-(cyclohexa-1,3-dien-1-ylmethyl)-3-methylurea is CNC(=O)NCC1=CC=CCC1.
What is the InChIKey of 1-(cyclohexa-1,3-dien-1-ylmethyl)-3-methylurea?
The InChIKey is VNTOJTCCDWYMCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O/c1-10-9(12)11-7-8-5-3-2-4-6-8/h2-3,5H,4,6-7H2,1H3,(H2,10,11,12).
What are the key properties of 1-(cyclohexa-1,3-dien-1-ylmethyl)-3-methylurea?
1-(cyclohexa-1,3-dien-1-ylmethyl)-3-methylurea has a molecular weight of 166.22 g/mol, XLogP of 1.19, 2 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-ylmethyl)-3-methylurea is sourced from PubChem (CID 89168612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).