cyclohexa-1,3,4-trien-1-yl(phenyl)methanone

C13H10O — CID 101272198

IUPACcyclohexa-1,3,4-trien-1-yl(phenyl)methanone
SMILESO=C(C1=CC=C=CC1)c1ccccc1
InChIInChI=1S/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1,3-9H,10H2
InChIKeyDKLZAMOMNNTTLS-UHFFFAOYSA-N
MW182.22 g/mol
LogP2.91
Rot. Bonds2

About cyclohexa-1,3,4-trien-1-yl(phenyl)methanone

cyclohexa-1,3,4-trien-1-yl(phenyl)methanone (PubChem CID 101272198) has the molecular formula C13H10O and a molecular weight of 182.22 g/mol. Its IUPAC name is cyclohexa-1,3,4-trien-1-yl(phenyl)methanone.

Molecular Properties

Compound Namecyclohexa-1,3,4-trien-1-yl(phenyl)methanone
PubChem CID101272198
Molecular FormulaC13H10O
Molecular Weight182.22 g/mol
Exact Mass182.07
IUPAC Namecyclohexa-1,3,4-trien-1-yl(phenyl)methanone
SMILESO=C(C1=CC=C=CC1)c1ccccc1
InChIInChI=1S/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1,3-9H,10H2
InChIKeyDKLZAMOMNNTTLS-UHFFFAOYSA-N
XLogP2.91
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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cobalt(2+);diphenylmethanone
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bis(diphenylmethanone);dihydrochloride
CID 69107757
diphenylmethanone;hydron;fluoride
CID 21465824
magnesium;diphenylmethanone;hydride
CID 175114327
diphenylmethanone;ethane
CID 158014879
[(3Z,6Z)-5-benzoyl-5-methylcycloocta-1,3,6-trien-1-yl]-phenylmethanone
CID 142104282
tetrakis(carbonochloridic acid);diphenylmethanone
CID 173240243
(5-chloro-5-hydroxycyclohexa-1,3-dien-1-yl)-phenylmethanone
CID 163213259
phenyl-(4,5,5-trimethylcyclohexa-1,3-dien-1-yl)methanone
CID 22602192

Frequently Asked Questions

What is the IUPAC name of cyclohexa-1,3,4-trien-1-yl(phenyl)methanone?
The IUPAC name of cyclohexa-1,3,4-trien-1-yl(phenyl)methanone (CID 101272198) is cyclohexa-1,3,4-trien-1-yl(phenyl)methanone.
What is the SMILES notation for cyclohexa-1,3,4-trien-1-yl(phenyl)methanone?
The canonical SMILES for cyclohexa-1,3,4-trien-1-yl(phenyl)methanone is O=C(C1=CC=C=CC1)c1ccccc1.
What is the InChIKey of cyclohexa-1,3,4-trien-1-yl(phenyl)methanone?
The InChIKey is DKLZAMOMNNTTLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1,3-9H,10H2.
What are the key properties of cyclohexa-1,3,4-trien-1-yl(phenyl)methanone?
cyclohexa-1,3,4-trien-1-yl(phenyl)methanone has a molecular weight of 182.22 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-1,3,4-trien-1-yl(phenyl)methanone is sourced from PubChem (CID 101272198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).