2-chloro-6-(1-cyanocyclopropyl)benzoic acid

C11H8ClNO2 — CID 129080548

IUPAC2-chloro-6-(1-cyanocyclopropyl)benzoic acid
SMILESN#CC1(c2cccc(Cl)c2C(=O)O)CC1
InChIInChI=1S/C11H8ClNO2/c12-8-3-1-2-7(9(8)10(14)15)11(6-13)4-5-11/h1-3H,4-5H2,(H,14,15)
InChIKeyREZSSYFCDIYSHP-UHFFFAOYSA-N
MW221.64 g/mol
LogP2.59
Rot. Bonds2

About 2-chloro-6-(1-cyanocyclopropyl)benzoic acid

2-chloro-6-(1-cyanocyclopropyl)benzoic acid (PubChem CID 129080548) has the molecular formula C11H8ClNO2 and a molecular weight of 221.64 g/mol. Its IUPAC name is 2-chloro-6-(1-cyanocyclopropyl)benzoic acid.

Molecular Properties

Compound Name2-chloro-6-(1-cyanocyclopropyl)benzoic acid
PubChem CID129080548
Molecular FormulaC11H8ClNO2
Molecular Weight221.64 g/mol
Exact Mass221.02
IUPAC Name2-chloro-6-(1-cyanocyclopropyl)benzoic acid
SMILESN#CC1(c2cccc(Cl)c2C(=O)O)CC1
InChIInChI=1S/C11H8ClNO2/c12-8-3-1-2-7(9(8)10(14)15)11(6-13)4-5-11/h1-3H,4-5H2,(H,14,15)
InChIKeyREZSSYFCDIYSHP-UHFFFAOYSA-N
XLogP2.59
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.64
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoic acid
CID 122458061
CID 11251659
CID 11251659
1-(2,3-dihydroxyphenyl)cyclopropane-1-carbonitrile
CID 131587924
1-(2,6-dichlorophenyl)cyclopentane-1-carbonitrile
CID 28937665
1-(2-chloro-6-methylphenyl)cyclopropane-1-carbonitrile;ethane
CID 177007084
2-chloro-6-(2-chlorophenyl)benzoic acid
CID 53225809
1-(3-chloro-2-fluorophenyl)-3-oxocyclobutane-1-carbonitrile
CID 82803595
4-(2,6-dichlorophenyl)-1-methylpiperidine-4-carbonitrile
CID 110431320
3-chlorophthalic acid;phthalic acid
CID 174649164
2,6-dichlorobenzoic acid;2,2,2-trifluoroacetic acid
CID 68862706
1-(2-hydroxy-3-methoxyphenyl)cyclopropane-1-carbonitrile
CID 131297017
2-(3-cyanooxetan-3-yl)benzoic acid
CID 171934851

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(1-cyanocyclopropyl)benzoic acid?
The IUPAC name of 2-chloro-6-(1-cyanocyclopropyl)benzoic acid (CID 129080548) is 2-chloro-6-(1-cyanocyclopropyl)benzoic acid.
What is the SMILES notation for 2-chloro-6-(1-cyanocyclopropyl)benzoic acid?
The canonical SMILES for 2-chloro-6-(1-cyanocyclopropyl)benzoic acid is N#CC1(c2cccc(Cl)c2C(=O)O)CC1.
What is the InChIKey of 2-chloro-6-(1-cyanocyclopropyl)benzoic acid?
The InChIKey is REZSSYFCDIYSHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClNO2/c12-8-3-1-2-7(9(8)10(14)15)11(6-13)4-5-11/h1-3H,4-5H2,(H,14,15).
What are the key properties of 2-chloro-6-(1-cyanocyclopropyl)benzoic acid?
2-chloro-6-(1-cyanocyclopropyl)benzoic acid has a molecular weight of 221.64 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(1-cyanocyclopropyl)benzoic acid is sourced from PubChem (CID 129080548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).