1-[2-(2,4-dichlorophenyl)acetyl]azepane-2-carboxylic acid

C15H17Cl2NO3 — CID 64558807

IUPAC1-[2-(2,4-dichlorophenyl)acetyl]azepane-2-carboxylic acid
SMILESO=C(O)C1CCCCCN1C(=O)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C15H17Cl2NO3/c16-11-6-5-10(12(17)9-11)8-14(19)18-7-3-1-2-4-13(18)15(20)21/h5-6,9,13H,1-4,7-8H2,(H,20,21)
InChIKeyQZQKMGJNURZKGO-UHFFFAOYSA-N
MW330.21 g/mol
LogP3.39
Rot. Bonds3

About 1-[2-(2,4-dichlorophenyl)acetyl]azepane-2-carboxylic acid

1-[2-(2,4-dichlorophenyl)acetyl]azepane-2-carboxylic acid (PubChem CID 64558807) has the molecular formula C15H17Cl2NO3 and a molecular weight of 330.21 g/mol. Its IUPAC name is 1-[2-(2,4-dichlorophenyl)acetyl]azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2,4-dichlorophenyl)acetyl]azepane-2-carboxylic acid
PubChem CID64558807
Molecular FormulaC15H17Cl2NO3
Molecular Weight330.21 g/mol
Exact Mass329.06
IUPAC Name1-[2-(2,4-dichlorophenyl)acetyl]azepane-2-carboxylic acid
SMILESO=C(O)C1CCCCCN1C(=O)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C15H17Cl2NO3/c16-11-6-5-10(12(17)9-11)8-14(19)18-7-3-1-2-4-13(18)15(20)21/h5-6,9,13H,1-4,7-8H2,(H,20,21)
InChIKeyQZQKMGJNURZKGO-UHFFFAOYSA-N
XLogP3.39
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.21
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 1-[2-(2,4-dichlorophenyl)acetyl]piperidine-2-carboxylate
CID 115280064
1-[2-(2,6-dichlorophenyl)acetyl]piperidine-2-carboxylic acid
CID 43239840
1-[2-(2-chloro-4-nitrophenyl)acetyl]pyrrolidine-2-carboxylic acid
CID 119356559
1-[2-(2,5-difluorophenyl)acetyl]piperidine-2-carboxylic acid
CID 119176055
1-[2-(1-aminoethyl)piperidin-1-yl]-2-(2,4-dichlorophenyl)ethanone
CID 119434426
2-(2,4-dichlorophenyl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 79030140
1-[(2,4-dichlorophenyl)carbamoyl]piperidine-2-carboxylic acid
CID 61183509
1-[2-(4-chlorophenoxy)acetyl]azepane-2-carboxylic acid
CID 64559752
(2S)-1-[3-(2,4-dichlorophenoxy)propanoyl]pyrrolidine-2-carboxylic acid
CID 119365280
1-[2-[2-(2,4-dichlorophenyl)-1,3-thiazol-4-yl]acetyl]pyrrolidine-2-carboxylic acid
CID 119356217
(2R)-1-[2-(2,5-difluorophenyl)acetyl]pyrrolidine-2-carboxylic acid
CID 96667389
1-[2-(4-bromo-2-methylphenyl)acetyl]piperidine-2-carboxylic acid
CID 120514982

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-dichlorophenyl)acetyl]azepane-2-carboxylic acid?
The IUPAC name of 1-[2-(2,4-dichlorophenyl)acetyl]azepane-2-carboxylic acid (CID 64558807) is 1-[2-(2,4-dichlorophenyl)acetyl]azepane-2-carboxylic acid.
What is the SMILES notation for 1-[2-(2,4-dichlorophenyl)acetyl]azepane-2-carboxylic acid?
The canonical SMILES for 1-[2-(2,4-dichlorophenyl)acetyl]azepane-2-carboxylic acid is O=C(O)C1CCCCCN1C(=O)Cc1ccc(Cl)cc1Cl.
What is the InChIKey of 1-[2-(2,4-dichlorophenyl)acetyl]azepane-2-carboxylic acid?
The InChIKey is QZQKMGJNURZKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Cl2NO3/c16-11-6-5-10(12(17)9-11)8-14(19)18-7-3-1-2-4-13(18)15(20)21/h5-6,9,13H,1-4,7-8H2,(H,20,21).
What are the key properties of 1-[2-(2,4-dichlorophenyl)acetyl]azepane-2-carboxylic acid?
1-[2-(2,4-dichlorophenyl)acetyl]azepane-2-carboxylic acid has a molecular weight of 330.21 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-dichlorophenyl)acetyl]azepane-2-carboxylic acid is sourced from PubChem (CID 64558807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).