3-phenylbicyclo[4.1.0]hepta-1,3-diene

C13H12 — CID 174740719

IUPAC3-phenylbicyclo[4.1.0]hepta-1,3-diene
SMILESC1=C(c2ccccc2)C=C2CC2C1
InChIInChI=1S/C13H12/c1-2-4-10(5-3-1)11-6-7-12-9-13(12)8-11/h1-6,8,12H,7,9H2
InChIKeyGFHXRNBJMQYSAG-UHFFFAOYSA-N
MW168.24 g/mol
LogP3.42
Rot. Bonds1

About 3-phenylbicyclo[4.1.0]hepta-1,3-diene

3-phenylbicyclo[4.1.0]hepta-1,3-diene (PubChem CID 174740719) has the molecular formula C13H12 and a molecular weight of 168.24 g/mol. Its IUPAC name is 3-phenylbicyclo[4.1.0]hepta-1,3-diene.

Molecular Properties

Compound Name3-phenylbicyclo[4.1.0]hepta-1,3-diene
PubChem CID174740719
Molecular FormulaC13H12
Molecular Weight168.24 g/mol
Exact Mass168.09
IUPAC Name3-phenylbicyclo[4.1.0]hepta-1,3-diene
SMILESC1=C(c2ccccc2)C=C2CC2C1
InChIInChI=1S/C13H12/c1-2-4-10(5-3-1)11-6-7-12-9-13(12)8-11/h1-6,8,12H,7,9H2
InChIKeyGFHXRNBJMQYSAG-UHFFFAOYSA-N
XLogP3.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

Biphenyl
CID 7095
Toluene
CID 1140
O-Xylene
CID 7237
Alpha-Methylstyrene
CID 7407
Ethylbenzene
CID 7500
Styrene
CID 7501
P-Xylene
CID 7809
P-Cymene
CID 7463
Cumene
CID 7406
Butylbenzene
CID 7705
1-Ethenyl-4-methylbenzene
CID 12161
Pentylbenzene
CID 10864

Frequently Asked Questions

What is the IUPAC name of 3-phenylbicyclo[4.1.0]hepta-1,3-diene?
The IUPAC name of 3-phenylbicyclo[4.1.0]hepta-1,3-diene (CID 174740719) is 3-phenylbicyclo[4.1.0]hepta-1,3-diene.
What is the SMILES notation for 3-phenylbicyclo[4.1.0]hepta-1,3-diene?
The canonical SMILES for 3-phenylbicyclo[4.1.0]hepta-1,3-diene is C1=C(c2ccccc2)C=C2CC2C1.
What is the InChIKey of 3-phenylbicyclo[4.1.0]hepta-1,3-diene?
The InChIKey is GFHXRNBJMQYSAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12/c1-2-4-10(5-3-1)11-6-7-12-9-13(12)8-11/h1-6,8,12H,7,9H2.
What are the key properties of 3-phenylbicyclo[4.1.0]hepta-1,3-diene?
3-phenylbicyclo[4.1.0]hepta-1,3-diene has a molecular weight of 168.24 g/mol, XLogP of 3.42, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylbicyclo[4.1.0]hepta-1,3-diene is sourced from PubChem (CID 174740719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).