2-cyclohexa-1,4-dien-1-ylethylcarbamic acid

C9H13NO2 — CID 166643590

IUPAC2-cyclohexa-1,4-dien-1-ylethylcarbamic acid
SMILESO=C(O)NCCC1=CCC=CC1
InChIInChI=1S/C9H13NO2/c11-9(12)10-7-6-8-4-2-1-3-5-8/h1-2,5,10H,3-4,6-7H2,(H,11,12)
InChIKeyADDPYVAGEBURFG-UHFFFAOYSA-N
MW167.21 g/mol
LogP1.92
Rot. Bonds3

About 2-cyclohexa-1,4-dien-1-ylethylcarbamic acid

2-cyclohexa-1,4-dien-1-ylethylcarbamic acid (PubChem CID 166643590) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 2-cyclohexa-1,4-dien-1-ylethylcarbamic acid.

Molecular Properties

Compound Name2-cyclohexa-1,4-dien-1-ylethylcarbamic acid
PubChem CID166643590
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name2-cyclohexa-1,4-dien-1-ylethylcarbamic acid
SMILESO=C(O)NCCC1=CCC=CC1
InChIInChI=1S/C9H13NO2/c11-9(12)10-7-6-8-4-2-1-3-5-8/h1-2,5,10H,3-4,6-7H2,(H,11,12)
InChIKeyADDPYVAGEBURFG-UHFFFAOYSA-N
XLogP1.92
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-1,4-dien-1-ylethylcarbamic acid?
The IUPAC name of 2-cyclohexa-1,4-dien-1-ylethylcarbamic acid (CID 166643590) is 2-cyclohexa-1,4-dien-1-ylethylcarbamic acid.
What is the SMILES notation for 2-cyclohexa-1,4-dien-1-ylethylcarbamic acid?
The canonical SMILES for 2-cyclohexa-1,4-dien-1-ylethylcarbamic acid is O=C(O)NCCC1=CCC=CC1.
What is the InChIKey of 2-cyclohexa-1,4-dien-1-ylethylcarbamic acid?
The InChIKey is ADDPYVAGEBURFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c11-9(12)10-7-6-8-4-2-1-3-5-8/h1-2,5,10H,3-4,6-7H2,(H,11,12).
What are the key properties of 2-cyclohexa-1,4-dien-1-ylethylcarbamic acid?
2-cyclohexa-1,4-dien-1-ylethylcarbamic acid has a molecular weight of 167.21 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-1,4-dien-1-ylethylcarbamic acid is sourced from PubChem (CID 166643590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).