5-(1-cyanocyclopropyl)-2-methylbenzoic acid

C12H11NO2 — CID 70845731

IUPAC5-(1-cyanocyclopropyl)-2-methylbenzoic acid
SMILESCc1ccc(C2(C#N)CC2)cc1C(=O)O
InChIInChI=1S/C12H11NO2/c1-8-2-3-9(6-10(8)11(14)15)12(7-13)4-5-12/h2-3,6H,4-5H2,1H3,(H,14,15)
InChIKeyKVFHNKPSABFHJV-UHFFFAOYSA-N
MW201.22 g/mol
LogP2.25
Rot. Bonds2

About 5-(1-cyanocyclopropyl)-2-methylbenzoic acid

5-(1-cyanocyclopropyl)-2-methylbenzoic acid (PubChem CID 70845731) has the molecular formula C12H11NO2 and a molecular weight of 201.22 g/mol. Its IUPAC name is 5-(1-cyanocyclopropyl)-2-methylbenzoic acid.

Molecular Properties

Compound Name5-(1-cyanocyclopropyl)-2-methylbenzoic acid
PubChem CID70845731
Molecular FormulaC12H11NO2
Molecular Weight201.22 g/mol
Exact Mass201.08
IUPAC Name5-(1-cyanocyclopropyl)-2-methylbenzoic acid
SMILESCc1ccc(C2(C#N)CC2)cc1C(=O)O
InChIInChI=1S/C12H11NO2/c1-8-2-3-9(6-10(8)11(14)15)12(7-13)4-5-12/h2-3,6H,4-5H2,1H3,(H,14,15)
InChIKeyKVFHNKPSABFHJV-UHFFFAOYSA-N
XLogP2.25
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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2-(3,4-dimethylphenyl)spiro[3.6]decane-2-carbonitrile
CID 65007551
4-(4-methoxy-3-methylphenyl)-1-methylpiperidine-4-carbonitrile
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2,5-dimethylbenzoic acid;2,5-dimethylbenzonitrile
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cyclohexane;4-methylbenzene-1,3-dicarboxylic acid
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phenyl 5-(1-cyanocyclobutyl)-2-hydroxybenzoate
CID 165153275
1-(5-bromo-2-methylphenyl)cyclopropane-1-carbonitrile
CID 83716267
6-(1-cyanocyclopropyl)pyrazolo[1,5-a]pyridine-2-carboxylic acid
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2-chloro-4-[3-(1-cyanocyclopropyl)-5-fluorophenyl]benzoic acid
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1-benzyl-4-(4-fluoro-3-methylphenyl)piperidine-4-carbonitrile
CID 70261851

Frequently Asked Questions

What is the IUPAC name of 5-(1-cyanocyclopropyl)-2-methylbenzoic acid?
The IUPAC name of 5-(1-cyanocyclopropyl)-2-methylbenzoic acid (CID 70845731) is 5-(1-cyanocyclopropyl)-2-methylbenzoic acid.
What is the SMILES notation for 5-(1-cyanocyclopropyl)-2-methylbenzoic acid?
The canonical SMILES for 5-(1-cyanocyclopropyl)-2-methylbenzoic acid is Cc1ccc(C2(C#N)CC2)cc1C(=O)O.
What is the InChIKey of 5-(1-cyanocyclopropyl)-2-methylbenzoic acid?
The InChIKey is KVFHNKPSABFHJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2/c1-8-2-3-9(6-10(8)11(14)15)12(7-13)4-5-12/h2-3,6H,4-5H2,1H3,(H,14,15).
What are the key properties of 5-(1-cyanocyclopropyl)-2-methylbenzoic acid?
5-(1-cyanocyclopropyl)-2-methylbenzoic acid has a molecular weight of 201.22 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-cyanocyclopropyl)-2-methylbenzoic acid is sourced from PubChem (CID 70845731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).