4-cyano-2,3-dimethylbenzoic acid

C10H9NO2 — CID 68515809

IUPAC4-cyano-2,3-dimethylbenzoic acid
SMILESCc1c(C#N)ccc(C(=O)O)c1C
InChIInChI=1S/C10H9NO2/c1-6-7(2)9(10(12)13)4-3-8(6)5-11/h3-4H,1-2H3,(H,12,13)
InChIKeyIUDBQVIHNYXOCQ-UHFFFAOYSA-N
MW175.19 g/mol
LogP1.87
Rot. Bonds1

About 4-cyano-2,3-dimethylbenzoic acid

4-cyano-2,3-dimethylbenzoic acid (PubChem CID 68515809) has the molecular formula C10H9NO2 and a molecular weight of 175.19 g/mol. Its IUPAC name is 4-cyano-2,3-dimethylbenzoic acid.

Molecular Properties

Compound Name4-cyano-2,3-dimethylbenzoic acid
PubChem CID68515809
Molecular FormulaC10H9NO2
Molecular Weight175.19 g/mol
Exact Mass175.06
IUPAC Name4-cyano-2,3-dimethylbenzoic acid
SMILESCc1c(C#N)ccc(C(=O)O)c1C
InChIInChI=1S/C10H9NO2/c1-6-7(2)9(10(12)13)4-3-8(6)5-11/h3-4H,1-2H3,(H,12,13)
InChIKeyIUDBQVIHNYXOCQ-UHFFFAOYSA-N
XLogP1.87
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-2,3-dimethylbenzoic acid?
The IUPAC name of 4-cyano-2,3-dimethylbenzoic acid (CID 68515809) is 4-cyano-2,3-dimethylbenzoic acid.
What is the SMILES notation for 4-cyano-2,3-dimethylbenzoic acid?
The canonical SMILES for 4-cyano-2,3-dimethylbenzoic acid is Cc1c(C#N)ccc(C(=O)O)c1C.
What is the InChIKey of 4-cyano-2,3-dimethylbenzoic acid?
The InChIKey is IUDBQVIHNYXOCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2/c1-6-7(2)9(10(12)13)4-3-8(6)5-11/h3-4H,1-2H3,(H,12,13).
What are the key properties of 4-cyano-2,3-dimethylbenzoic acid?
4-cyano-2,3-dimethylbenzoic acid has a molecular weight of 175.19 g/mol, XLogP of 1.87, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-2,3-dimethylbenzoic acid is sourced from PubChem (CID 68515809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).