1-(1,4-dimethylcyclohepta-2,4,6-trien-1-yl)-3-methylurea

C11H16N2O — CID 89087682

IUPAC1-(1,4-dimethylcyclohepta-2,4,6-trien-1-yl)-3-methylurea
SMILESCNC(=O)NC1(C)C=CC=C(C)C=C1
InChIInChI=1S/C11H16N2O/c1-9-5-4-7-11(2,8-6-9)13-10(14)12-3/h4-8H,1-3H3,(H2,12,13,14)
InChIKeyXJPBKZVDHZOZEA-UHFFFAOYSA-N
MW192.26 g/mol
LogP1.75
Rot. Bonds1

About 1-(1,4-dimethylcyclohepta-2,4,6-trien-1-yl)-3-methylurea

1-(1,4-dimethylcyclohepta-2,4,6-trien-1-yl)-3-methylurea (PubChem CID 89087682) has the molecular formula C11H16N2O and a molecular weight of 192.26 g/mol. Its IUPAC name is 1-(1,4-dimethylcyclohepta-2,4,6-trien-1-yl)-3-methylurea.

Molecular Properties

Compound Name1-(1,4-dimethylcyclohepta-2,4,6-trien-1-yl)-3-methylurea
PubChem CID89087682
Molecular FormulaC11H16N2O
Molecular Weight192.26 g/mol
Exact Mass192.13
IUPAC Name1-(1,4-dimethylcyclohepta-2,4,6-trien-1-yl)-3-methylurea
SMILESCNC(=O)NC1(C)C=CC=C(C)C=C1
InChIInChI=1S/C11H16N2O/c1-9-5-4-7-11(2,8-6-9)13-10(14)12-3/h4-8H,1-3H3,(H2,12,13,14)
InChIKeyXJPBKZVDHZOZEA-UHFFFAOYSA-N
XLogP1.75
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dimethylcyclohepta-2,4,6-trien-1-yl)-3-methylurea?
The IUPAC name of 1-(1,4-dimethylcyclohepta-2,4,6-trien-1-yl)-3-methylurea (CID 89087682) is 1-(1,4-dimethylcyclohepta-2,4,6-trien-1-yl)-3-methylurea.
What is the SMILES notation for 1-(1,4-dimethylcyclohepta-2,4,6-trien-1-yl)-3-methylurea?
The canonical SMILES for 1-(1,4-dimethylcyclohepta-2,4,6-trien-1-yl)-3-methylurea is CNC(=O)NC1(C)C=CC=C(C)C=C1.
What is the InChIKey of 1-(1,4-dimethylcyclohepta-2,4,6-trien-1-yl)-3-methylurea?
The InChIKey is XJPBKZVDHZOZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O/c1-9-5-4-7-11(2,8-6-9)13-10(14)12-3/h4-8H,1-3H3,(H2,12,13,14).
What are the key properties of 1-(1,4-dimethylcyclohepta-2,4,6-trien-1-yl)-3-methylurea?
1-(1,4-dimethylcyclohepta-2,4,6-trien-1-yl)-3-methylurea has a molecular weight of 192.26 g/mol, XLogP of 1.75, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dimethylcyclohepta-2,4,6-trien-1-yl)-3-methylurea is sourced from PubChem (CID 89087682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).