4-(4-cyanophenyl)benzoic acid;ethane

C16H15NO2 — CID 143220259

IUPAC4-(4-cyanophenyl)benzoic acid;ethane
SMILESCC.N#Cc1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C14H9NO2.C2H6/c15-9-10-1-3-11(4-2-10)12-5-7-13(8-6-12)14(16)17;1-2/h1-8H,(H,16,17);1-2H3
InChIKeyYHBGXXMZQCZNEN-UHFFFAOYSA-N
MW253.30 g/mol
LogP3.95
Rot. Bonds2

About 4-(4-cyanophenyl)benzoic acid;ethane

4-(4-cyanophenyl)benzoic acid;ethane (PubChem CID 143220259) has the molecular formula C16H15NO2 and a molecular weight of 253.30 g/mol. Its IUPAC name is 4-(4-cyanophenyl)benzoic acid;ethane.

Molecular Properties

Compound Name4-(4-cyanophenyl)benzoic acid;ethane
PubChem CID143220259
Molecular FormulaC16H15NO2
Molecular Weight253.30 g/mol
Exact Mass253.11
IUPAC Name4-(4-cyanophenyl)benzoic acid;ethane
SMILESCC.N#Cc1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C14H9NO2.C2H6/c15-9-10-1-3-11(4-2-10)12-5-7-13(8-6-12)14(16)17;1-2/h1-8H,(H,16,17);1-2H3
InChIKeyYHBGXXMZQCZNEN-UHFFFAOYSA-N
XLogP3.95
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[4-(4-cyanophenyl)phenyl]benzoic acid
CID 102170624
4-[2-(4-cyanophenyl)ethenyl]benzoic acid
CID 70535235
4-(4-cyanophenyl)-N-methylbenzamide
CID 130318851
3-amino-5-(4-cyanophenyl)benzoic acid
CID 53225074
ethane;4-(4-hydroxyphenyl)benzoic acid
CID 91010322
acetonitrile;4-methylbenzoic acid
CID 174694292
chromium;terephthalic acid
CID 87187082
4-(2-hydroxy-2-methylpropanoyl)benzonitrile
CID 13026809
4-[(4-cyanobenzenecarbothioyl)amino]benzoic acid
CID 176658169
4-[(E)-3-(4-cyanophenyl)-3-oxoprop-1-enyl]benzoic acid
CID 6311508
ethane;4-phenylbenzoic acid;propane
CID 156791718
4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]benzonitrile
CID 102136380

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyanophenyl)benzoic acid;ethane?
The IUPAC name of 4-(4-cyanophenyl)benzoic acid;ethane (CID 143220259) is 4-(4-cyanophenyl)benzoic acid;ethane.
What is the SMILES notation for 4-(4-cyanophenyl)benzoic acid;ethane?
The canonical SMILES for 4-(4-cyanophenyl)benzoic acid;ethane is CC.N#Cc1ccc(-c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-(4-cyanophenyl)benzoic acid;ethane?
The InChIKey is YHBGXXMZQCZNEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9NO2.C2H6/c15-9-10-1-3-11(4-2-10)12-5-7-13(8-6-12)14(16)17;1-2/h1-8H,(H,16,17);1-2H3.
What are the key properties of 4-(4-cyanophenyl)benzoic acid;ethane?
4-(4-cyanophenyl)benzoic acid;ethane has a molecular weight of 253.30 g/mol, XLogP of 3.95, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyanophenyl)benzoic acid;ethane is sourced from PubChem (CID 143220259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).