5-benzoyl-1-methoxycyclohexa-2,4-diene-1-carbonitrile

C15H13NO2 — CID 170986993

IUPAC5-benzoyl-1-methoxycyclohexa-2,4-diene-1-carbonitrile
SMILESCOC1(C#N)C=CC=C(C(=O)c2ccccc2)C1
InChIInChI=1S/C15H13NO2/c1-18-15(11-16)9-5-8-13(10-15)14(17)12-6-3-2-4-7-12/h2-9H,10H2,1H3
InChIKeyGGXGRLQTVDQHDU-UHFFFAOYSA-N
MW239.27 g/mol
LogP2.66
Rot. Bonds3

About 5-benzoyl-1-methoxycyclohexa-2,4-diene-1-carbonitrile

5-benzoyl-1-methoxycyclohexa-2,4-diene-1-carbonitrile (PubChem CID 170986993) has the molecular formula C15H13NO2 and a molecular weight of 239.27 g/mol. Its IUPAC name is 5-benzoyl-1-methoxycyclohexa-2,4-diene-1-carbonitrile.

Molecular Properties

Compound Name5-benzoyl-1-methoxycyclohexa-2,4-diene-1-carbonitrile
PubChem CID170986993
Molecular FormulaC15H13NO2
Molecular Weight239.27 g/mol
Exact Mass239.09
IUPAC Name5-benzoyl-1-methoxycyclohexa-2,4-diene-1-carbonitrile
SMILESCOC1(C#N)C=CC=C(C(=O)c2ccccc2)C1
InChIInChI=1S/C15H13NO2/c1-18-15(11-16)9-5-8-13(10-15)14(17)12-6-3-2-4-7-12/h2-9H,10H2,1H3
InChIKeyGGXGRLQTVDQHDU-UHFFFAOYSA-N
XLogP2.66
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(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
bis(2-phenylpropan-2-yl) 5-[4-(2-phenylpropan-2-ylperoxycarbonyl)benzoyl]cyclohexa-2,4-diene-1,1-dicarboperoxoate
CID 139754725
1-(5,5-dimethoxycyclohexa-1,3-dien-1-yl)-2-hydroxy-2-phenylethanone
CID 68510430
(4-benzoylphenyl)-phenylmethanone;ethane;methoxymethane
CID 91498275
methyl 5-fluoro-5-phenylcyclohexa-1,3-diene-1-carboxylate
CID 154225962
acetic acid;diphenylmethanone;hydrate
CID 161284686
diphenylmethanone;ethane
CID 158014879
benzene;tetrakis(diphenylmethanone);ethane;methoxymethane;tris(propan-2-one)
CID 160674424
diphenylmethanone
CID 3102
(5-bromo-1-hydroxycyclohexa-2,4-dien-1-yl)-phenylmethanone
CID 174700764
sodium;(3-methoxyphenyl)-phenylmethanone;hydroxide
CID 18779399

Frequently Asked Questions

What is the IUPAC name of 5-benzoyl-1-methoxycyclohexa-2,4-diene-1-carbonitrile?
The IUPAC name of 5-benzoyl-1-methoxycyclohexa-2,4-diene-1-carbonitrile (CID 170986993) is 5-benzoyl-1-methoxycyclohexa-2,4-diene-1-carbonitrile.
What is the SMILES notation for 5-benzoyl-1-methoxycyclohexa-2,4-diene-1-carbonitrile?
The canonical SMILES for 5-benzoyl-1-methoxycyclohexa-2,4-diene-1-carbonitrile is COC1(C#N)C=CC=C(C(=O)c2ccccc2)C1.
What is the InChIKey of 5-benzoyl-1-methoxycyclohexa-2,4-diene-1-carbonitrile?
The InChIKey is GGXGRLQTVDQHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO2/c1-18-15(11-16)9-5-8-13(10-15)14(17)12-6-3-2-4-7-12/h2-9H,10H2,1H3.
What are the key properties of 5-benzoyl-1-methoxycyclohexa-2,4-diene-1-carbonitrile?
5-benzoyl-1-methoxycyclohexa-2,4-diene-1-carbonitrile has a molecular weight of 239.27 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzoyl-1-methoxycyclohexa-2,4-diene-1-carbonitrile is sourced from PubChem (CID 170986993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).