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

C10H16N2O — CID 123258456

IUPAC1-(1-cyclohexa-1,3-dien-1-ylethyl)-3-methylurea
SMILESCNC(=O)NC(C)C1=CC=CCC1
InChIInChI=1S/C10H16N2O/c1-8(12-10(13)11-2)9-6-4-3-5-7-9/h3-4,6,8H,5,7H2,1-2H3,(H2,11,12,13)
InChIKeyQCNAUYOWUYGXNL-UHFFFAOYSA-N
MW180.25 g/mol
LogP1.58
Rot. Bonds2

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

1-(1-cyclohexa-1,3-dien-1-ylethyl)-3-methylurea (PubChem CID 123258456) has the molecular formula C10H16N2O and a molecular weight of 180.25 g/mol. Its IUPAC name is 1-(1-cyclohexa-1,3-dien-1-ylethyl)-3-methylurea.

Molecular Properties

Compound Name1-(1-cyclohexa-1,3-dien-1-ylethyl)-3-methylurea
PubChem CID123258456
Molecular FormulaC10H16N2O
Molecular Weight180.25 g/mol
Exact Mass180.13
IUPAC Name1-(1-cyclohexa-1,3-dien-1-ylethyl)-3-methylurea
SMILESCNC(=O)NC(C)C1=CC=CCC1
InChIInChI=1S/C10H16N2O/c1-8(12-10(13)11-2)9-6-4-3-5-7-9/h3-4,6,8H,5,7H2,1-2H3,(H2,11,12,13)
InChIKeyQCNAUYOWUYGXNL-UHFFFAOYSA-N
XLogP1.58
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclohexa-1,3-dien-1-ylethyl)-3-methylurea?
The IUPAC name of 1-(1-cyclohexa-1,3-dien-1-ylethyl)-3-methylurea (CID 123258456) is 1-(1-cyclohexa-1,3-dien-1-ylethyl)-3-methylurea.
What is the SMILES notation for 1-(1-cyclohexa-1,3-dien-1-ylethyl)-3-methylurea?
The canonical SMILES for 1-(1-cyclohexa-1,3-dien-1-ylethyl)-3-methylurea is CNC(=O)NC(C)C1=CC=CCC1.
What is the InChIKey of 1-(1-cyclohexa-1,3-dien-1-ylethyl)-3-methylurea?
The InChIKey is QCNAUYOWUYGXNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O/c1-8(12-10(13)11-2)9-6-4-3-5-7-9/h3-4,6,8H,5,7H2,1-2H3,(H2,11,12,13).
What are the key properties of 1-(1-cyclohexa-1,3-dien-1-ylethyl)-3-methylurea?
1-(1-cyclohexa-1,3-dien-1-ylethyl)-3-methylurea has a molecular weight of 180.25 g/mol, XLogP of 1.58, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclohexa-1,3-dien-1-ylethyl)-3-methylurea is sourced from PubChem (CID 123258456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).