(2-oxoazepan-3-yl) 2-amino-3-chlorobenzoate

C13H15ClN2O3 — CID 115280405

IUPAC(2-oxoazepan-3-yl) 2-amino-3-chlorobenzoate
SMILESNc1c(Cl)cccc1C(=O)OC1CCCCNC1=O
InChIInChI=1S/C13H15ClN2O3/c14-9-5-3-4-8(11(9)15)13(18)19-10-6-1-2-7-16-12(10)17/h3-5,10H,1-2,6-7,15H2,(H,16,17)
InChIKeyCFQQNXUWSMQSBY-UHFFFAOYSA-N
MW282.73 g/mol
LogP1.75
Rot. Bonds2

About (2-oxoazepan-3-yl) 2-amino-3-chlorobenzoate

(2-oxoazepan-3-yl) 2-amino-3-chlorobenzoate (PubChem CID 115280405) has the molecular formula C13H15ClN2O3 and a molecular weight of 282.73 g/mol. Its IUPAC name is (2-oxoazepan-3-yl) 2-amino-3-chlorobenzoate.

Molecular Properties

Compound Name(2-oxoazepan-3-yl) 2-amino-3-chlorobenzoate
PubChem CID115280405
Molecular FormulaC13H15ClN2O3
Molecular Weight282.73 g/mol
Exact Mass282.08
IUPAC Name(2-oxoazepan-3-yl) 2-amino-3-chlorobenzoate
SMILESNc1c(Cl)cccc1C(=O)OC1CCCCNC1=O
InChIInChI=1S/C13H15ClN2O3/c14-9-5-3-4-8(11(9)15)13(18)19-10-6-1-2-7-16-12(10)17/h3-5,10H,1-2,6-7,15H2,(H,16,17)
InChIKeyCFQQNXUWSMQSBY-UHFFFAOYSA-N
XLogP1.75
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.73
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-oxoazepan-3-yl) 2-amino-3-chlorobenzoate?
The IUPAC name of (2-oxoazepan-3-yl) 2-amino-3-chlorobenzoate (CID 115280405) is (2-oxoazepan-3-yl) 2-amino-3-chlorobenzoate.
What is the SMILES notation for (2-oxoazepan-3-yl) 2-amino-3-chlorobenzoate?
The canonical SMILES for (2-oxoazepan-3-yl) 2-amino-3-chlorobenzoate is Nc1c(Cl)cccc1C(=O)OC1CCCCNC1=O.
What is the InChIKey of (2-oxoazepan-3-yl) 2-amino-3-chlorobenzoate?
The InChIKey is CFQQNXUWSMQSBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O3/c14-9-5-3-4-8(11(9)15)13(18)19-10-6-1-2-7-16-12(10)17/h3-5,10H,1-2,6-7,15H2,(H,16,17).
What are the key properties of (2-oxoazepan-3-yl) 2-amino-3-chlorobenzoate?
(2-oxoazepan-3-yl) 2-amino-3-chlorobenzoate has a molecular weight of 282.73 g/mol, XLogP of 1.75, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxoazepan-3-yl) 2-amino-3-chlorobenzoate is sourced from PubChem (CID 115280405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).