cyclohepta-1,3,5-trien-1-ylmethylurea

C9H12N2O — CID 126663001

IUPACcyclohepta-1,3,5-trien-1-ylmethylurea
SMILESNC(=O)NCC1=CC=CC=CC1
InChIInChI=1S/C9H12N2O/c10-9(12)11-7-8-5-3-1-2-4-6-8/h1-5H,6-7H2,(H3,10,11,12)
InChIKeyRZQIHILYWWRRSL-UHFFFAOYSA-N
MW164.21 g/mol
LogP1.10
Rot. Bonds2

About cyclohepta-1,3,5-trien-1-ylmethylurea

cyclohepta-1,3,5-trien-1-ylmethylurea (PubChem CID 126663001) has the molecular formula C9H12N2O and a molecular weight of 164.21 g/mol. Its IUPAC name is cyclohepta-1,3,5-trien-1-ylmethylurea.

Molecular Properties

Compound Namecyclohepta-1,3,5-trien-1-ylmethylurea
PubChem CID126663001
Molecular FormulaC9H12N2O
Molecular Weight164.21 g/mol
Exact Mass164.09
IUPAC Namecyclohepta-1,3,5-trien-1-ylmethylurea
SMILESNC(=O)NCC1=CC=CC=CC1
InChIInChI=1S/C9H12N2O/c10-9(12)11-7-8-5-3-1-2-4-6-8/h1-5H,6-7H2,(H3,10,11,12)
InChIKeyRZQIHILYWWRRSL-UHFFFAOYSA-N
XLogP1.10
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of cyclohepta-1,3,5-trien-1-ylmethylurea?
The IUPAC name of cyclohepta-1,3,5-trien-1-ylmethylurea (CID 126663001) is cyclohepta-1,3,5-trien-1-ylmethylurea.
What is the SMILES notation for cyclohepta-1,3,5-trien-1-ylmethylurea?
The canonical SMILES for cyclohepta-1,3,5-trien-1-ylmethylurea is NC(=O)NCC1=CC=CC=CC1.
What is the InChIKey of cyclohepta-1,3,5-trien-1-ylmethylurea?
The InChIKey is RZQIHILYWWRRSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O/c10-9(12)11-7-8-5-3-1-2-4-6-8/h1-5H,6-7H2,(H3,10,11,12).
What are the key properties of cyclohepta-1,3,5-trien-1-ylmethylurea?
cyclohepta-1,3,5-trien-1-ylmethylurea has a molecular weight of 164.21 g/mol, XLogP of 1.10, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohepta-1,3,5-trien-1-ylmethylurea is sourced from PubChem (CID 126663001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).