3-phenylmethoxybicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonitrile

C16H13NO — CID 59448572

IUPAC3-phenylmethoxybicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonitrile
SMILESN#CC1Cc2cc(OCc3ccccc3)ccc21
InChIInChI=1S/C16H13NO/c17-10-14-8-13-9-15(6-7-16(13)14)18-11-12-4-2-1-3-5-12/h1-7,9,14H,8,11H2
InChIKeyQAMNVVOGSZCTID-UHFFFAOYSA-N
MW235.29 g/mol
LogP3.43
Rot. Bonds3

About 3-phenylmethoxybicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonitrile

3-phenylmethoxybicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonitrile (PubChem CID 59448572) has the molecular formula C16H13NO and a molecular weight of 235.29 g/mol. Its IUPAC name is 3-phenylmethoxybicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonitrile.

Molecular Properties

Compound Name3-phenylmethoxybicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonitrile
PubChem CID59448572
Molecular FormulaC16H13NO
Molecular Weight235.29 g/mol
Exact Mass235.10
IUPAC Name3-phenylmethoxybicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonitrile
SMILESN#CC1Cc2cc(OCc3ccccc3)ccc21
InChIInChI=1S/C16H13NO/c17-10-14-8-13-9-15(6-7-16(13)14)18-11-12-4-2-1-3-5-12/h1-7,9,14H,8,11H2
InChIKeyQAMNVVOGSZCTID-UHFFFAOYSA-N
XLogP3.43
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,9S)-5,13-bis(phenylmethoxy)-17-oxatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene
CID 101036078
7-fluoro-1-hydroxy-5-phenylmethoxy-2,3-dihydro-1H-indene-2-carbonitrile
CID 155103496
2-methyl-7-phenylmethoxy-3,4-dihydro-1H-isoquinolin-4-ol
CID 91665585
2-methyl-5-phenylmethoxy-2,3-dihydro-1H-indole
CID 166452154
3-methyl-7-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 62375582
N-benzyl-N-(2-hydroxyethyl)-3-phenylmethoxybicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxamide
CID 59448548
(3aR,9bR)-7-phenylmethoxy-1,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]isoquinolin-2-one
CID 10880932
1-(2,6-dichlorophenyl)-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 4260900
1-hydroxy-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 19841196
1-(2-bromophenyl)-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 3596969
6-phenylmethoxy-1,2,3,4-tetrahydronaphthalene-2-carbaldehyde
CID 52952267
2'-methyl-6-phenylmethoxyspiro[1,2-dihydroindene-3,1'-cyclopropane]
CID 134164541

Frequently Asked Questions

What is the IUPAC name of 3-phenylmethoxybicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonitrile?
The IUPAC name of 3-phenylmethoxybicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonitrile (CID 59448572) is 3-phenylmethoxybicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonitrile.
What is the SMILES notation for 3-phenylmethoxybicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonitrile?
The canonical SMILES for 3-phenylmethoxybicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonitrile is N#CC1Cc2cc(OCc3ccccc3)ccc21.
What is the InChIKey of 3-phenylmethoxybicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonitrile?
The InChIKey is QAMNVVOGSZCTID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO/c17-10-14-8-13-9-15(6-7-16(13)14)18-11-12-4-2-1-3-5-12/h1-7,9,14H,8,11H2.
What are the key properties of 3-phenylmethoxybicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonitrile?
3-phenylmethoxybicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonitrile has a molecular weight of 235.29 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylmethoxybicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonitrile is sourced from PubChem (CID 59448572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).