3-(3-amino-5-chloro-2-oxocyclohexyl)cyclohexane-1-carboxylic acid

C13H20ClNO3 — CID 123182680

IUPAC3-(3-amino-5-chloro-2-oxocyclohexyl)cyclohexane-1-carboxylic acid
SMILESNC1CC(Cl)CC(C2CCCC(C(=O)O)C2)C1=O
InChIInChI=1S/C13H20ClNO3/c14-9-5-10(12(16)11(15)6-9)7-2-1-3-8(4-7)13(17)18/h7-11H,1-6,15H2,(H,17,18)
InChIKeyGZSAXYXBQJBVRO-UHFFFAOYSA-N
MW273.76 g/mol
LogP1.79
Rot. Bonds2

About 3-(3-amino-5-chloro-2-oxocyclohexyl)cyclohexane-1-carboxylic acid

3-(3-amino-5-chloro-2-oxocyclohexyl)cyclohexane-1-carboxylic acid (PubChem CID 123182680) has the molecular formula C13H20ClNO3 and a molecular weight of 273.76 g/mol. Its IUPAC name is 3-(3-amino-5-chloro-2-oxocyclohexyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-(3-amino-5-chloro-2-oxocyclohexyl)cyclohexane-1-carboxylic acid
PubChem CID123182680
Molecular FormulaC13H20ClNO3
Molecular Weight273.76 g/mol
Exact Mass273.11
IUPAC Name3-(3-amino-5-chloro-2-oxocyclohexyl)cyclohexane-1-carboxylic acid
SMILESNC1CC(Cl)CC(C2CCCC(C(=O)O)C2)C1=O
InChIInChI=1S/C13H20ClNO3/c14-9-5-10(12(16)11(15)6-9)7-2-1-3-8(4-7)13(17)18/h7-11H,1-6,15H2,(H,17,18)
InChIKeyGZSAXYXBQJBVRO-UHFFFAOYSA-N
XLogP1.79
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.76
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-5-chloro-2-oxocyclohexyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 3-(3-amino-5-chloro-2-oxocyclohexyl)cyclohexane-1-carboxylic acid (CID 123182680) is 3-(3-amino-5-chloro-2-oxocyclohexyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-(3-amino-5-chloro-2-oxocyclohexyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-(3-amino-5-chloro-2-oxocyclohexyl)cyclohexane-1-carboxylic acid is NC1CC(Cl)CC(C2CCCC(C(=O)O)C2)C1=O.
What is the InChIKey of 3-(3-amino-5-chloro-2-oxocyclohexyl)cyclohexane-1-carboxylic acid?
The InChIKey is GZSAXYXBQJBVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO3/c14-9-5-10(12(16)11(15)6-9)7-2-1-3-8(4-7)13(17)18/h7-11H,1-6,15H2,(H,17,18).
What are the key properties of 3-(3-amino-5-chloro-2-oxocyclohexyl)cyclohexane-1-carboxylic acid?
3-(3-amino-5-chloro-2-oxocyclohexyl)cyclohexane-1-carboxylic acid has a molecular weight of 273.76 g/mol, XLogP of 1.79, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-5-chloro-2-oxocyclohexyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 123182680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).