4-cyano-5-phenylbenzene-1,3-dicarboxylic acid

C15H9NO4 — CID 175702461

IUPAC4-cyano-5-phenylbenzene-1,3-dicarboxylic acid
SMILESN#Cc1c(C(=O)O)cc(C(=O)O)cc1-c1ccccc1
InChIInChI=1S/C15H9NO4/c16-8-13-11(9-4-2-1-3-5-9)6-10(14(17)18)7-12(13)15(19)20/h1-7H,(H,17,18)(H,19,20)
InChIKeyDPJCQQJAEAMVLB-UHFFFAOYSA-N
MW267.24 g/mol
LogP2.62
Rot. Bonds3

About 4-cyano-5-phenylbenzene-1,3-dicarboxylic acid

4-cyano-5-phenylbenzene-1,3-dicarboxylic acid (PubChem CID 175702461) has the molecular formula C15H9NO4 and a molecular weight of 267.24 g/mol. Its IUPAC name is 4-cyano-5-phenylbenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-cyano-5-phenylbenzene-1,3-dicarboxylic acid
PubChem CID175702461
Molecular FormulaC15H9NO4
Molecular Weight267.24 g/mol
Exact Mass267.05
IUPAC Name4-cyano-5-phenylbenzene-1,3-dicarboxylic acid
SMILESN#Cc1c(C(=O)O)cc(C(=O)O)cc1-c1ccccc1
InChIInChI=1S/C15H9NO4/c16-8-13-11(9-4-2-1-3-5-9)6-10(14(17)18)7-12(13)15(19)20/h1-7H,(H,17,18)(H,19,20)
InChIKeyDPJCQQJAEAMVLB-UHFFFAOYSA-N
XLogP2.62
TPSA98.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-5-phenylbenzene-1,3-dicarboxylic acid?
The IUPAC name of 4-cyano-5-phenylbenzene-1,3-dicarboxylic acid (CID 175702461) is 4-cyano-5-phenylbenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-cyano-5-phenylbenzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-cyano-5-phenylbenzene-1,3-dicarboxylic acid is N#Cc1c(C(=O)O)cc(C(=O)O)cc1-c1ccccc1.
What is the InChIKey of 4-cyano-5-phenylbenzene-1,3-dicarboxylic acid?
The InChIKey is DPJCQQJAEAMVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9NO4/c16-8-13-11(9-4-2-1-3-5-9)6-10(14(17)18)7-12(13)15(19)20/h1-7H,(H,17,18)(H,19,20).
What are the key properties of 4-cyano-5-phenylbenzene-1,3-dicarboxylic acid?
4-cyano-5-phenylbenzene-1,3-dicarboxylic acid has a molecular weight of 267.24 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-5-phenylbenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 175702461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).