(2-oxocyclohexyl) 3-amino-4-chlorobenzoate

C13H14ClNO3 — CID 42915148

IUPAC(2-oxocyclohexyl) 3-amino-4-chlorobenzoate
SMILESNc1cc(C(=O)OC2CCCCC2=O)ccc1Cl
InChIInChI=1S/C13H14ClNO3/c14-9-6-5-8(7-10(9)15)13(17)18-12-4-2-1-3-11(12)16/h5-7,12H,1-4,15H2
InChIKeyFOPBKKVZENAKKO-UHFFFAOYSA-N
MW267.71 g/mol
LogP2.59
Rot. Bonds2

About (2-oxocyclohexyl) 3-amino-4-chlorobenzoate

(2-oxocyclohexyl) 3-amino-4-chlorobenzoate (PubChem CID 42915148) has the molecular formula C13H14ClNO3 and a molecular weight of 267.71 g/mol. Its IUPAC name is (2-oxocyclohexyl) 3-amino-4-chlorobenzoate.

Molecular Properties

Compound Name(2-oxocyclohexyl) 3-amino-4-chlorobenzoate
PubChem CID42915148
Molecular FormulaC13H14ClNO3
Molecular Weight267.71 g/mol
Exact Mass267.07
IUPAC Name(2-oxocyclohexyl) 3-amino-4-chlorobenzoate
SMILESNc1cc(C(=O)OC2CCCCC2=O)ccc1Cl
InChIInChI=1S/C13H14ClNO3/c14-9-6-5-8(7-10(9)15)13(17)18-12-4-2-1-3-11(12)16/h5-7,12H,1-4,15H2
InChIKeyFOPBKKVZENAKKO-UHFFFAOYSA-N
XLogP2.59
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.71
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1S)-2-oxocyclohexyl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 9331816
(2-oxocycloheptyl) benzoate
CID 12723134
[(1R)-2-oxocyclohexyl] 3-methoxybenzoate
CID 40842759
(4,4-dimethylcyclohexyl) 3-amino-4-chlorobenzoate
CID 114341504
[(1R)-2-oxocyclohexyl] 4-bromo-3-nitrobenzoate
CID 7726068
[(1R)-2-oxocyclohexyl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8725942
[(1S)-2-oxocyclohexyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 7878762
[(1R)-2-oxocyclohexyl] 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate
CID 7902202
2-cyclobutylethyl 3-amino-4-chlorobenzoate
CID 106202993
[(1R)-2-oxocyclohexyl] 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 7738400
[(1S)-2-oxocyclohexyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848594
[(1R)-2-oxocyclohexyl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 7870143

Frequently Asked Questions

What is the IUPAC name of (2-oxocyclohexyl) 3-amino-4-chlorobenzoate?
The IUPAC name of (2-oxocyclohexyl) 3-amino-4-chlorobenzoate (CID 42915148) is (2-oxocyclohexyl) 3-amino-4-chlorobenzoate.
What is the SMILES notation for (2-oxocyclohexyl) 3-amino-4-chlorobenzoate?
The canonical SMILES for (2-oxocyclohexyl) 3-amino-4-chlorobenzoate is Nc1cc(C(=O)OC2CCCCC2=O)ccc1Cl.
What is the InChIKey of (2-oxocyclohexyl) 3-amino-4-chlorobenzoate?
The InChIKey is FOPBKKVZENAKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO3/c14-9-6-5-8(7-10(9)15)13(17)18-12-4-2-1-3-11(12)16/h5-7,12H,1-4,15H2.
What are the key properties of (2-oxocyclohexyl) 3-amino-4-chlorobenzoate?
(2-oxocyclohexyl) 3-amino-4-chlorobenzoate has a molecular weight of 267.71 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxocyclohexyl) 3-amino-4-chlorobenzoate is sourced from PubChem (CID 42915148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).