oxolan-3-yl 2-amino-4-chlorobenzoate

C11H12ClNO3 — CID 63557456

IUPACoxolan-3-yl 2-amino-4-chlorobenzoate
SMILESNc1cc(Cl)ccc1C(=O)OC1CCOC1
InChIInChI=1S/C11H12ClNO3/c12-7-1-2-9(10(13)5-7)11(14)16-8-3-4-15-6-8/h1-2,5,8H,3-4,6,13H2
InChIKeyHXIMTCUVJGUQOZ-UHFFFAOYSA-N
MW241.67 g/mol
LogP1.87
Rot. Bonds2

About oxolan-3-yl 2-amino-4-chlorobenzoate

oxolan-3-yl 2-amino-4-chlorobenzoate (PubChem CID 63557456) has the molecular formula C11H12ClNO3 and a molecular weight of 241.67 g/mol. Its IUPAC name is oxolan-3-yl 2-amino-4-chlorobenzoate.

Molecular Properties

Compound Nameoxolan-3-yl 2-amino-4-chlorobenzoate
PubChem CID63557456
Molecular FormulaC11H12ClNO3
Molecular Weight241.67 g/mol
Exact Mass241.05
IUPAC Nameoxolan-3-yl 2-amino-4-chlorobenzoate
SMILESNc1cc(Cl)ccc1C(=O)OC1CCOC1
InChIInChI=1S/C11H12ClNO3/c12-7-1-2-9(10(13)5-7)11(14)16-8-3-4-15-6-8/h1-2,5,8H,3-4,6,13H2
InChIKeyHXIMTCUVJGUQOZ-UHFFFAOYSA-N
XLogP1.87
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.67
LogP ≤ 51.87
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

oxan-4-yl 2,4-diaminobenzoate
CID 61308285
[(3S)-oxolan-3-yl] 4-chlorobenzoate
CID 95615076
[(3R)-oxolan-3-yl] 2-chlorobenzoate
CID 95615058
oxan-4-yl 2-amino-4-bromobenzoate
CID 61287154
2-amino-4-chloro-N-(oxolan-3-yl)benzamide
CID 80717146
oxolan-3-yl 2,5-dichloro-3-sulfamoylbenzoate
CID 65381503
oxolan-3-yl 4-aminobenzoate
CID 63558656
(2-amino-4-chlorophenyl)-(oxan-3-yl)methanone;hydrochloride
CID 122164181
cyclopropylmethyl 2-amino-4-chlorobenzoate
CID 28690164
5-chloro-2-(oxolan-3-yloxymethyl)aniline
CID 63557218
oxan-4-yl 3-amino-2-chlorobenzoate
CID 112580257
1-(2-amino-4-chlorophenyl)-2-(oxan-4-yl)ethanone
CID 64915585

Frequently Asked Questions

What is the IUPAC name of oxolan-3-yl 2-amino-4-chlorobenzoate?
The IUPAC name of oxolan-3-yl 2-amino-4-chlorobenzoate (CID 63557456) is oxolan-3-yl 2-amino-4-chlorobenzoate.
What is the SMILES notation for oxolan-3-yl 2-amino-4-chlorobenzoate?
The canonical SMILES for oxolan-3-yl 2-amino-4-chlorobenzoate is Nc1cc(Cl)ccc1C(=O)OC1CCOC1.
What is the InChIKey of oxolan-3-yl 2-amino-4-chlorobenzoate?
The InChIKey is HXIMTCUVJGUQOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO3/c12-7-1-2-9(10(13)5-7)11(14)16-8-3-4-15-6-8/h1-2,5,8H,3-4,6,13H2.
What are the key properties of oxolan-3-yl 2-amino-4-chlorobenzoate?
oxolan-3-yl 2-amino-4-chlorobenzoate has a molecular weight of 241.67 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-3-yl 2-amino-4-chlorobenzoate is sourced from PubChem (CID 63557456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).