(1S,6S,7E)-7-(1-phenylethylidene)bicyclo[4.2.1]nona-2,4-diene

C17H18 — CID 102415982

IUPAC(1S,6S,7E)-7-(1-phenylethylidene)bicyclo[4.2.1]nona-2,4-diene
SMILESC/C(=C1/C[C@H]2C=CC=C[C@@H]1C2)c1ccccc1
InChIInChI=1S/C17H18/c1-13(15-8-3-2-4-9-15)17-12-14-7-5-6-10-16(17)11-14/h2-10,14,16H,11-12H2,1H3/b17-13+/t14-,16+/m0/s1
InChIKeyHJIYELNJQMAHPB-GXEYBBCHSA-N
MW222.33 g/mol
LogP4.61
Rot. Bonds1

About (1S,6S,7E)-7-(1-phenylethylidene)bicyclo[4.2.1]nona-2,4-diene

(1S,6S,7E)-7-(1-phenylethylidene)bicyclo[4.2.1]nona-2,4-diene (PubChem CID 102415982) has the molecular formula C17H18 and a molecular weight of 222.33 g/mol. Its IUPAC name is (1S,6S,7E)-7-(1-phenylethylidene)bicyclo[4.2.1]nona-2,4-diene.

Molecular Properties

Compound Name(1S,6S,7E)-7-(1-phenylethylidene)bicyclo[4.2.1]nona-2,4-diene
PubChem CID102415982
Molecular FormulaC17H18
Molecular Weight222.33 g/mol
Exact Mass222.14
IUPAC Name(1S,6S,7E)-7-(1-phenylethylidene)bicyclo[4.2.1]nona-2,4-diene
SMILESC/C(=C1/C[C@H]2C=CC=C[C@@H]1C2)c1ccccc1
InChIInChI=1S/C17H18/c1-13(15-8-3-2-4-9-15)17-12-14-7-5-6-10-16(17)11-14/h2-10,14,16H,11-12H2,1H3/b17-13+/t14-,16+/m0/s1
InChIKeyHJIYELNJQMAHPB-GXEYBBCHSA-N
XLogP4.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of (1S,6S,7E)-7-(1-phenylethylidene)bicyclo[4.2.1]nona-2,4-diene?
The IUPAC name of (1S,6S,7E)-7-(1-phenylethylidene)bicyclo[4.2.1]nona-2,4-diene (CID 102415982) is (1S,6S,7E)-7-(1-phenylethylidene)bicyclo[4.2.1]nona-2,4-diene.
What is the SMILES notation for (1S,6S,7E)-7-(1-phenylethylidene)bicyclo[4.2.1]nona-2,4-diene?
The canonical SMILES for (1S,6S,7E)-7-(1-phenylethylidene)bicyclo[4.2.1]nona-2,4-diene is C/C(=C1/C[C@H]2C=CC=C[C@@H]1C2)c1ccccc1.
What is the InChIKey of (1S,6S,7E)-7-(1-phenylethylidene)bicyclo[4.2.1]nona-2,4-diene?
The InChIKey is HJIYELNJQMAHPB-GXEYBBCHSA-N. The full InChI is InChI=1S/C17H18/c1-13(15-8-3-2-4-9-15)17-12-14-7-5-6-10-16(17)11-14/h2-10,14,16H,11-12H2,1H3/b17-13+/t14-,16+/m0/s1.
What are the key properties of (1S,6S,7E)-7-(1-phenylethylidene)bicyclo[4.2.1]nona-2,4-diene?
(1S,6S,7E)-7-(1-phenylethylidene)bicyclo[4.2.1]nona-2,4-diene has a molecular weight of 222.33 g/mol, XLogP of 4.61, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S,7E)-7-(1-phenylethylidene)bicyclo[4.2.1]nona-2,4-diene is sourced from PubChem (CID 102415982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).