(1S,2R,3S,4R)-3-(4-acetylphenyl)bicyclo[2.2.1]heptane-2-carbonitrile

C16H17NO — CID 102467610

IUPAC(1S,2R,3S,4R)-3-(4-acetylphenyl)bicyclo[2.2.1]heptane-2-carbonitrile
SMILESCC(=O)c1ccc([C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C#N)cc1
InChIInChI=1S/C16H17NO/c1-10(18)11-2-4-12(5-3-11)16-14-7-6-13(8-14)15(16)9-17/h2-5,13-16H,6-8H2,1H3/t13-,14+,15+,16-/m0/s1
InChIKeyGNQPWXPJPHLRQK-JJXSEGSLSA-N
MW239.32 g/mol
LogP3.54
Rot. Bonds2

About (1S,2R,3S,4R)-3-(4-acetylphenyl)bicyclo[2.2.1]heptane-2-carbonitrile

(1S,2R,3S,4R)-3-(4-acetylphenyl)bicyclo[2.2.1]heptane-2-carbonitrile (PubChem CID 102467610) has the molecular formula C16H17NO and a molecular weight of 239.32 g/mol. Its IUPAC name is (1S,2R,3S,4R)-3-(4-acetylphenyl)bicyclo[2.2.1]heptane-2-carbonitrile.

Molecular Properties

Compound Name(1S,2R,3S,4R)-3-(4-acetylphenyl)bicyclo[2.2.1]heptane-2-carbonitrile
PubChem CID102467610
Molecular FormulaC16H17NO
Molecular Weight239.32 g/mol
Exact Mass239.13
IUPAC Name(1S,2R,3S,4R)-3-(4-acetylphenyl)bicyclo[2.2.1]heptane-2-carbonitrile
SMILESCC(=O)c1ccc([C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C#N)cc1
InChIInChI=1S/C16H17NO/c1-10(18)11-2-4-12(5-3-11)16-14-7-6-13(8-14)15(16)9-17/h2-5,13-16H,6-8H2,1H3/t13-,14+,15+,16-/m0/s1
InChIKeyGNQPWXPJPHLRQK-JJXSEGSLSA-N
XLogP3.54
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 4-[(1S,2R,3S,4R)-3-cyano-2-bicyclo[2.2.1]heptanyl]benzoate
CID 102467612
3-(4-methylphenyl)bicyclo[2.2.1]heptane-2-carbonitrile
CID 138984458
1-[4-[(1R,2R,3S,4S)-3-(4-methoxybenzoyl)-2-bicyclo[2.2.1]heptanyl]phenyl]ethanone
CID 101136009
3-benzoylbicyclo[2.2.1]heptane-2-carbonitrile
CID 3577585
1-[4-(2-phenylcyclopropyl)phenyl]ethanone
CID 4663286
1-[4-[(1R,2S)-2-phenylcyclopropyl]phenyl]ethanone
CID 10561809
1-(4-acetylphenyl)ethanone;methane
CID 159515104
1-[4-(aziridin-2-yl)phenyl]ethanone
CID 138489509
4-[(1S,2R,10S,11R,12S)-5-acetyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-10-yl]benzoic acid
CID 124828675
1-[4-(2-fluorocyclobutyl)phenyl]ethanone
CID 115019007
(4-methoxyphenyl)-[(1S,2R,3S,4R)-3-(4-nitrophenyl)-2-bicyclo[2.2.1]heptanyl]methanone
CID 101136006
(1S,2S,3R,4S)-3-[(4-acetylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 23308528

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4R)-3-(4-acetylphenyl)bicyclo[2.2.1]heptane-2-carbonitrile?
The IUPAC name of (1S,2R,3S,4R)-3-(4-acetylphenyl)bicyclo[2.2.1]heptane-2-carbonitrile (CID 102467610) is (1S,2R,3S,4R)-3-(4-acetylphenyl)bicyclo[2.2.1]heptane-2-carbonitrile.
What is the SMILES notation for (1S,2R,3S,4R)-3-(4-acetylphenyl)bicyclo[2.2.1]heptane-2-carbonitrile?
The canonical SMILES for (1S,2R,3S,4R)-3-(4-acetylphenyl)bicyclo[2.2.1]heptane-2-carbonitrile is CC(=O)c1ccc([C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C#N)cc1.
What is the InChIKey of (1S,2R,3S,4R)-3-(4-acetylphenyl)bicyclo[2.2.1]heptane-2-carbonitrile?
The InChIKey is GNQPWXPJPHLRQK-JJXSEGSLSA-N. The full InChI is InChI=1S/C16H17NO/c1-10(18)11-2-4-12(5-3-11)16-14-7-6-13(8-14)15(16)9-17/h2-5,13-16H,6-8H2,1H3/t13-,14+,15+,16-/m0/s1.
What are the key properties of (1S,2R,3S,4R)-3-(4-acetylphenyl)bicyclo[2.2.1]heptane-2-carbonitrile?
(1S,2R,3S,4R)-3-(4-acetylphenyl)bicyclo[2.2.1]heptane-2-carbonitrile has a molecular weight of 239.32 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4R)-3-(4-acetylphenyl)bicyclo[2.2.1]heptane-2-carbonitrile is sourced from PubChem (CID 102467610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).