1-cyclohepta-1,3,6-trien-1-yl-3-methylurea

C9H12N2O — CID 123438413

IUPAC1-cyclohepta-1,3,6-trien-1-yl-3-methylurea
SMILESCNC(=O)NC1=CC=CCC=C1
InChIInChI=1S/C9H12N2O/c1-10-9(12)11-8-6-4-2-3-5-7-8/h2,4-7H,3H2,1H3,(H2,10,11,12)
InChIKeySCDCXOIUMCJWPE-UHFFFAOYSA-N
MW164.21 g/mol
LogP1.32
Rot. Bonds1

About 1-cyclohepta-1,3,6-trien-1-yl-3-methylurea

1-cyclohepta-1,3,6-trien-1-yl-3-methylurea (PubChem CID 123438413) has the molecular formula C9H12N2O and a molecular weight of 164.21 g/mol. Its IUPAC name is 1-cyclohepta-1,3,6-trien-1-yl-3-methylurea.

Molecular Properties

Compound Name1-cyclohepta-1,3,6-trien-1-yl-3-methylurea
PubChem CID123438413
Molecular FormulaC9H12N2O
Molecular Weight164.21 g/mol
Exact Mass164.09
IUPAC Name1-cyclohepta-1,3,6-trien-1-yl-3-methylurea
SMILESCNC(=O)NC1=CC=CCC=C1
InChIInChI=1S/C9H12N2O/c1-10-9(12)11-8-6-4-2-3-5-7-8/h2,4-7H,3H2,1H3,(H2,10,11,12)
InChIKeySCDCXOIUMCJWPE-UHFFFAOYSA-N
XLogP1.32
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohepta-1,3,6-trien-1-yl-3-methylurea?
The IUPAC name of 1-cyclohepta-1,3,6-trien-1-yl-3-methylurea (CID 123438413) is 1-cyclohepta-1,3,6-trien-1-yl-3-methylurea.
What is the SMILES notation for 1-cyclohepta-1,3,6-trien-1-yl-3-methylurea?
The canonical SMILES for 1-cyclohepta-1,3,6-trien-1-yl-3-methylurea is CNC(=O)NC1=CC=CCC=C1.
What is the InChIKey of 1-cyclohepta-1,3,6-trien-1-yl-3-methylurea?
The InChIKey is SCDCXOIUMCJWPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O/c1-10-9(12)11-8-6-4-2-3-5-7-8/h2,4-7H,3H2,1H3,(H2,10,11,12).
What are the key properties of 1-cyclohepta-1,3,6-trien-1-yl-3-methylurea?
1-cyclohepta-1,3,6-trien-1-yl-3-methylurea has a molecular weight of 164.21 g/mol, XLogP of 1.32, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohepta-1,3,6-trien-1-yl-3-methylurea is sourced from PubChem (CID 123438413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).