4-(azocan-1-yl)-3-chlorobenzoic acid

C14H18ClNO2 — CID 63088316

IUPAC4-(azocan-1-yl)-3-chlorobenzoic acid
SMILESO=C(O)c1ccc(N2CCCCCCC2)c(Cl)c1
InChIInChI=1S/C14H18ClNO2/c15-12-10-11(14(17)18)6-7-13(12)16-8-4-2-1-3-5-9-16/h6-7,10H,1-5,8-9H2,(H,17,18)
InChIKeyUFMAHPUOMBKZGO-UHFFFAOYSA-N
MW267.76 g/mol
LogP3.81
Rot. Bonds2

About 4-(azocan-1-yl)-3-chlorobenzoic acid

4-(azocan-1-yl)-3-chlorobenzoic acid (PubChem CID 63088316) has the molecular formula C14H18ClNO2 and a molecular weight of 267.76 g/mol. Its IUPAC name is 4-(azocan-1-yl)-3-chlorobenzoic acid.

Molecular Properties

Compound Name4-(azocan-1-yl)-3-chlorobenzoic acid
PubChem CID63088316
Molecular FormulaC14H18ClNO2
Molecular Weight267.76 g/mol
Exact Mass267.10
IUPAC Name4-(azocan-1-yl)-3-chlorobenzoic acid
SMILESO=C(O)c1ccc(N2CCCCCCC2)c(Cl)c1
InChIInChI=1S/C14H18ClNO2/c15-12-10-11(14(17)18)6-7-13(12)16-8-4-2-1-3-5-9-16/h6-7,10H,1-5,8-9H2,(H,17,18)
InChIKeyUFMAHPUOMBKZGO-UHFFFAOYSA-N
XLogP3.81
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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3-chloro-4-(2,5-dihydropyrrol-1-yl)benzoic acid
CID 64683147
3-chloro-4-piperidin-1-ylbenzenecarbothioamide
CID 63087102
3-chloro-4-[(3-chloro-4-pyrrolidin-1-ylphenyl)sulfamoyl]benzoic acid
CID 91645072
3-fluoro-4-pyrrolidin-1-ylbenzoic acid
CID 28604177
3-chloro-4-(3,3-dimethylazetidin-1-yl)benzoic acid
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3-chloro-4-[4-(methylcarbamoyl)piperidin-1-yl]benzoic acid
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3-(azepan-1-yl)-4-methylbenzoic acid
CID 79686827
4-(azocan-1-yl)-3-chlorobenzenecarboximidamide
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Frequently Asked Questions

What is the IUPAC name of 4-(azocan-1-yl)-3-chlorobenzoic acid?
The IUPAC name of 4-(azocan-1-yl)-3-chlorobenzoic acid (CID 63088316) is 4-(azocan-1-yl)-3-chlorobenzoic acid.
What is the SMILES notation for 4-(azocan-1-yl)-3-chlorobenzoic acid?
The canonical SMILES for 4-(azocan-1-yl)-3-chlorobenzoic acid is O=C(O)c1ccc(N2CCCCCCC2)c(Cl)c1.
What is the InChIKey of 4-(azocan-1-yl)-3-chlorobenzoic acid?
The InChIKey is UFMAHPUOMBKZGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO2/c15-12-10-11(14(17)18)6-7-13(12)16-8-4-2-1-3-5-9-16/h6-7,10H,1-5,8-9H2,(H,17,18).
What are the key properties of 4-(azocan-1-yl)-3-chlorobenzoic acid?
4-(azocan-1-yl)-3-chlorobenzoic acid has a molecular weight of 267.76 g/mol, XLogP of 3.81, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azocan-1-yl)-3-chlorobenzoic acid is sourced from PubChem (CID 63088316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).