(2-oxooxolan-3-yl) 2-amino-4-chlorobenzoate

C11H10ClNO4 — CID 4228942

IUPAC(2-oxooxolan-3-yl) 2-amino-4-chlorobenzoate
SMILESNc1cc(Cl)ccc1C(=O)OC1CCOC1=O
InChIInChI=1S/C11H10ClNO4/c12-6-1-2-7(8(13)5-6)10(14)17-9-3-4-16-11(9)15/h1-2,5,9H,3-4,13H2
InChIKeyORUYOGDSRCWRRM-UHFFFAOYSA-N
MW255.66 g/mol
LogP1.39
Rot. Bonds2

About (2-oxooxolan-3-yl) 2-amino-4-chlorobenzoate

(2-oxooxolan-3-yl) 2-amino-4-chlorobenzoate (PubChem CID 4228942) has the molecular formula C11H10ClNO4 and a molecular weight of 255.66 g/mol. Its IUPAC name is (2-oxooxolan-3-yl) 2-amino-4-chlorobenzoate.

Molecular Properties

Compound Name(2-oxooxolan-3-yl) 2-amino-4-chlorobenzoate
PubChem CID4228942
Molecular FormulaC11H10ClNO4
Molecular Weight255.66 g/mol
Exact Mass255.03
IUPAC Name(2-oxooxolan-3-yl) 2-amino-4-chlorobenzoate
SMILESNc1cc(Cl)ccc1C(=O)OC1CCOC1=O
InChIInChI=1S/C11H10ClNO4/c12-6-1-2-7(8(13)5-6)10(14)17-9-3-4-16-11(9)15/h1-2,5,9H,3-4,13H2
InChIKeyORUYOGDSRCWRRM-UHFFFAOYSA-N
XLogP1.39
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.66
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-oxooxolan-3-yl) 2-amino-4-chlorobenzoate?
The IUPAC name of (2-oxooxolan-3-yl) 2-amino-4-chlorobenzoate (CID 4228942) is (2-oxooxolan-3-yl) 2-amino-4-chlorobenzoate.
What is the SMILES notation for (2-oxooxolan-3-yl) 2-amino-4-chlorobenzoate?
The canonical SMILES for (2-oxooxolan-3-yl) 2-amino-4-chlorobenzoate is Nc1cc(Cl)ccc1C(=O)OC1CCOC1=O.
What is the InChIKey of (2-oxooxolan-3-yl) 2-amino-4-chlorobenzoate?
The InChIKey is ORUYOGDSRCWRRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO4/c12-6-1-2-7(8(13)5-6)10(14)17-9-3-4-16-11(9)15/h1-2,5,9H,3-4,13H2.
What are the key properties of (2-oxooxolan-3-yl) 2-amino-4-chlorobenzoate?
(2-oxooxolan-3-yl) 2-amino-4-chlorobenzoate has a molecular weight of 255.66 g/mol, XLogP of 1.39, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxooxolan-3-yl) 2-amino-4-chlorobenzoate is sourced from PubChem (CID 4228942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).