2-chloro-4-(3-cyanocyclobutyl)oxybenzoic acid

C12H10ClNO3 — CID 167339643

IUPAC2-chloro-4-(3-cyanocyclobutyl)oxybenzoic acid
SMILESN#CC1CC(Oc2ccc(C(=O)O)c(Cl)c2)C1
InChIInChI=1S/C12H10ClNO3/c13-11-5-8(1-2-10(11)12(15)16)17-9-3-7(4-9)6-14/h1-2,5,7,9H,3-4H2,(H,15,16)
InChIKeySWGOZNLIJPQFQT-UHFFFAOYSA-N
MW251.67 g/mol
LogP2.72
Rot. Bonds3

About 2-chloro-4-(3-cyanocyclobutyl)oxybenzoic acid

2-chloro-4-(3-cyanocyclobutyl)oxybenzoic acid (PubChem CID 167339643) has the molecular formula C12H10ClNO3 and a molecular weight of 251.67 g/mol. Its IUPAC name is 2-chloro-4-(3-cyanocyclobutyl)oxybenzoic acid.

Molecular Properties

Compound Name2-chloro-4-(3-cyanocyclobutyl)oxybenzoic acid
PubChem CID167339643
Molecular FormulaC12H10ClNO3
Molecular Weight251.67 g/mol
Exact Mass251.03
IUPAC Name2-chloro-4-(3-cyanocyclobutyl)oxybenzoic acid
SMILESN#CC1CC(Oc2ccc(C(=O)O)c(Cl)c2)C1
InChIInChI=1S/C12H10ClNO3/c13-11-5-8(1-2-10(11)12(15)16)17-9-3-7(4-9)6-14/h1-2,5,7,9H,3-4H2,(H,15,16)
InChIKeySWGOZNLIJPQFQT-UHFFFAOYSA-N
XLogP2.72
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.67
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-4-(1-methylpiperidin-4-yl)oxybenzoic acid
CID 55153382
4-[3-(3-chloro-4-cyanophenoxy)-8-azabicyclo[3.2.1]octane-8-carbonyl]benzoic acid
CID 170199196
4-[(2-benzoyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)oxy]-2-chlorobenzonitrile
CID 155219191
4-(3-ethylcyclohexyl)oxy-2-methylbenzoic acid
CID 81294246
2-chloro-4-(4-nitrophenoxy)benzoic acid
CID 62944604
2-chloro-4-(3,5-dimethoxyphenoxy)benzoic acid
CID 62946260
2-chloro-4-(2-chlorophenoxy)benzoic acid
CID 62946411
2-chloro-4-(4-chloro-3-fluorophenoxy)benzoic acid
CID 82726948
2-methyl-4-(3-methylcyclohexyl)oxybenzoic acid
CID 81281730
2-chloro-4-pyrrolidin-3-yloxybenzamide
CID 62945417
4-(4-tert-butylphenoxy)-2-chlorobenzoic acid
CID 63512968
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CID 21276031

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(3-cyanocyclobutyl)oxybenzoic acid?
The IUPAC name of 2-chloro-4-(3-cyanocyclobutyl)oxybenzoic acid (CID 167339643) is 2-chloro-4-(3-cyanocyclobutyl)oxybenzoic acid.
What is the SMILES notation for 2-chloro-4-(3-cyanocyclobutyl)oxybenzoic acid?
The canonical SMILES for 2-chloro-4-(3-cyanocyclobutyl)oxybenzoic acid is N#CC1CC(Oc2ccc(C(=O)O)c(Cl)c2)C1.
What is the InChIKey of 2-chloro-4-(3-cyanocyclobutyl)oxybenzoic acid?
The InChIKey is SWGOZNLIJPQFQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO3/c13-11-5-8(1-2-10(11)12(15)16)17-9-3-7(4-9)6-14/h1-2,5,7,9H,3-4H2,(H,15,16).
What are the key properties of 2-chloro-4-(3-cyanocyclobutyl)oxybenzoic acid?
2-chloro-4-(3-cyanocyclobutyl)oxybenzoic acid has a molecular weight of 251.67 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(3-cyanocyclobutyl)oxybenzoic acid is sourced from PubChem (CID 167339643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).