2-chloro-6-(3,3-diethylazetidin-1-yl)benzoic acid

C14H18ClNO2 — CID 79694153

IUPAC2-chloro-6-(3,3-diethylazetidin-1-yl)benzoic acid
SMILESCCC1(CC)CN(c2cccc(Cl)c2C(=O)O)C1
InChIInChI=1S/C14H18ClNO2/c1-3-14(4-2)8-16(9-14)11-7-5-6-10(15)12(11)13(17)18/h5-7H,3-4,8-9H2,1-2H3,(H,17,18)
InChIKeyZCKOROOUFUEHGE-UHFFFAOYSA-N
MW267.76 g/mol
LogP3.66
Rot. Bonds4

About 2-chloro-6-(3,3-diethylazetidin-1-yl)benzoic acid

2-chloro-6-(3,3-diethylazetidin-1-yl)benzoic acid (PubChem CID 79694153) has the molecular formula C14H18ClNO2 and a molecular weight of 267.76 g/mol. Its IUPAC name is 2-chloro-6-(3,3-diethylazetidin-1-yl)benzoic acid.

Molecular Properties

Compound Name2-chloro-6-(3,3-diethylazetidin-1-yl)benzoic acid
PubChem CID79694153
Molecular FormulaC14H18ClNO2
Molecular Weight267.76 g/mol
Exact Mass267.10
IUPAC Name2-chloro-6-(3,3-diethylazetidin-1-yl)benzoic acid
SMILESCCC1(CC)CN(c2cccc(Cl)c2C(=O)O)C1
InChIInChI=1S/C14H18ClNO2/c1-3-14(4-2)8-16(9-14)11-7-5-6-10(15)12(11)13(17)18/h5-7H,3-4,8-9H2,1-2H3,(H,17,18)
InChIKeyZCKOROOUFUEHGE-UHFFFAOYSA-N
XLogP3.66
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 62773833
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2-chloro-6-(1,3-dihydroisoindol-2-yl)benzoic acid
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3-chloro-2-(3,3-diethylpyrrolidin-1-yl)benzoic acid
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2-chloro-6-(2-ethylmorpholin-4-yl)benzoic acid
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2-chloro-6-(4-cyclopropylpiperazin-1-yl)benzoic acid
CID 61441756
2-chloro-6-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]benzoic acid
CID 114411222
2-chloro-6-(2-ethylpyrrolidin-1-yl)benzoic acid
CID 54882707
1-(2-carbamoyl-3-chlorophenyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63147426
2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-6-chlorobenzoic acid
CID 114460457
1-(2-carbamoyl-3-chlorophenyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63147397
2-chloro-6-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)benzoic acid
CID 64837241

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(3,3-diethylazetidin-1-yl)benzoic acid?
The IUPAC name of 2-chloro-6-(3,3-diethylazetidin-1-yl)benzoic acid (CID 79694153) is 2-chloro-6-(3,3-diethylazetidin-1-yl)benzoic acid.
What is the SMILES notation for 2-chloro-6-(3,3-diethylazetidin-1-yl)benzoic acid?
The canonical SMILES for 2-chloro-6-(3,3-diethylazetidin-1-yl)benzoic acid is CCC1(CC)CN(c2cccc(Cl)c2C(=O)O)C1.
What is the InChIKey of 2-chloro-6-(3,3-diethylazetidin-1-yl)benzoic acid?
The InChIKey is ZCKOROOUFUEHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO2/c1-3-14(4-2)8-16(9-14)11-7-5-6-10(15)12(11)13(17)18/h5-7H,3-4,8-9H2,1-2H3,(H,17,18).
What are the key properties of 2-chloro-6-(3,3-diethylazetidin-1-yl)benzoic acid?
2-chloro-6-(3,3-diethylazetidin-1-yl)benzoic acid has a molecular weight of 267.76 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(3,3-diethylazetidin-1-yl)benzoic acid is sourced from PubChem (CID 79694153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).