4-chloro-3-(2,7-dioxoazepan-1-yl)benzoic acid

C13H12ClNO4 — CID 43446726

IUPAC4-chloro-3-(2,7-dioxoazepan-1-yl)benzoic acid
SMILESO=C(O)c1ccc(Cl)c(N2C(=O)CCCCC2=O)c1
InChIInChI=1S/C13H12ClNO4/c14-9-6-5-8(13(18)19)7-10(9)15-11(16)3-1-2-4-12(15)17/h5-7H,1-4H2,(H,18,19)
InChIKeyLVCWLNGUDUALQL-UHFFFAOYSA-N
MW281.69 g/mol
LogP2.47
Rot. Bonds2

About 4-chloro-3-(2,7-dioxoazepan-1-yl)benzoic acid

4-chloro-3-(2,7-dioxoazepan-1-yl)benzoic acid (PubChem CID 43446726) has the molecular formula C13H12ClNO4 and a molecular weight of 281.69 g/mol. Its IUPAC name is 4-chloro-3-(2,7-dioxoazepan-1-yl)benzoic acid.

Molecular Properties

Compound Name4-chloro-3-(2,7-dioxoazepan-1-yl)benzoic acid
PubChem CID43446726
Molecular FormulaC13H12ClNO4
Molecular Weight281.69 g/mol
Exact Mass281.05
IUPAC Name4-chloro-3-(2,7-dioxoazepan-1-yl)benzoic acid
SMILESO=C(O)c1ccc(Cl)c(N2C(=O)CCCCC2=O)c1
InChIInChI=1S/C13H12ClNO4/c14-9-6-5-8(13(18)19)7-10(9)15-11(16)3-1-2-4-12(15)17/h5-7H,1-4H2,(H,18,19)
InChIKeyLVCWLNGUDUALQL-UHFFFAOYSA-N
XLogP2.47
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.69
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-chloro-3-pyrrolidin-1-ylbenzoic acid
CID 7148434
4-chloro-3-piperidin-1-ylbenzoic acid
CID 7148438
3-(2,5-dioxopyrrolidin-1-yl)-4-fluorobenzoic acid
CID 60828364
4-chloro-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoic acid
CID 3121346
4-chloro-3-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)benzoic acid
CID 114391547
3-(2,5-dioxopyrrolidin-1-yl)-4-methoxybenzoic acid
CID 63743437
2-chloro-5-(2,6-dioxopiperidin-1-yl)benzoic acid
CID 50888852
N-benzhydryl-4-chloro-3-(2-oxopyrrolidin-1-yl)benzamide
CID 9046061
4-chloro-3-[4-(2,4-dichlorophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid
CID 23887251
3-amino-4-(2-oxopiperidin-1-yl)benzoic acid
CID 63117149
4-chloro-3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzoic acid
CID 60998970
4-chloro-N-[(1R,2R)-2-methylcyclohexyl]-3-(2-oxopyrrolidin-1-yl)benzamide
CID 9273089

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(2,7-dioxoazepan-1-yl)benzoic acid?
The IUPAC name of 4-chloro-3-(2,7-dioxoazepan-1-yl)benzoic acid (CID 43446726) is 4-chloro-3-(2,7-dioxoazepan-1-yl)benzoic acid.
What is the SMILES notation for 4-chloro-3-(2,7-dioxoazepan-1-yl)benzoic acid?
The canonical SMILES for 4-chloro-3-(2,7-dioxoazepan-1-yl)benzoic acid is O=C(O)c1ccc(Cl)c(N2C(=O)CCCCC2=O)c1.
What is the InChIKey of 4-chloro-3-(2,7-dioxoazepan-1-yl)benzoic acid?
The InChIKey is LVCWLNGUDUALQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO4/c14-9-6-5-8(13(18)19)7-10(9)15-11(16)3-1-2-4-12(15)17/h5-7H,1-4H2,(H,18,19).
What are the key properties of 4-chloro-3-(2,7-dioxoazepan-1-yl)benzoic acid?
4-chloro-3-(2,7-dioxoazepan-1-yl)benzoic acid has a molecular weight of 281.69 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(2,7-dioxoazepan-1-yl)benzoic acid is sourced from PubChem (CID 43446726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).