(2-oxooxolan-3-yl) 5-chloro-2-nitrobenzoate

C11H8ClNO6 — CID 4313384

IUPAC(2-oxooxolan-3-yl) 5-chloro-2-nitrobenzoate
SMILESO=C(OC1CCOC1=O)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H8ClNO6/c12-6-1-2-8(13(16)17)7(5-6)10(14)19-9-3-4-18-11(9)15/h1-2,5,9H,3-4H2
InChIKeyVOHWOWJJXJSYOF-UHFFFAOYSA-N
MW285.64 g/mol
LogP1.72
Rot. Bonds3

About (2-oxooxolan-3-yl) 5-chloro-2-nitrobenzoate

(2-oxooxolan-3-yl) 5-chloro-2-nitrobenzoate (PubChem CID 4313384) has the molecular formula C11H8ClNO6 and a molecular weight of 285.64 g/mol. Its IUPAC name is (2-oxooxolan-3-yl) 5-chloro-2-nitrobenzoate.

Molecular Properties

Compound Name(2-oxooxolan-3-yl) 5-chloro-2-nitrobenzoate
PubChem CID4313384
Molecular FormulaC11H8ClNO6
Molecular Weight285.64 g/mol
Exact Mass285.00
IUPAC Name(2-oxooxolan-3-yl) 5-chloro-2-nitrobenzoate
SMILESO=C(OC1CCOC1=O)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H8ClNO6/c12-6-1-2-8(13(16)17)7(5-6)10(14)19-9-3-4-18-11(9)15/h1-2,5,9H,3-4H2
InChIKeyVOHWOWJJXJSYOF-UHFFFAOYSA-N
XLogP1.72
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.64
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Methyl 5-chloro-2-nitrobenzoate
CID 171018
[2-(Tert-butylamino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 2454102
(2-Oxo-2-pyrrolidin-1-ylethyl) 5-chloro-2-nitrobenzoate
CID 4306041
Ethyl 5-chloro-2-nitrobenzoate
CID 603450
(2-Oxocyclohexyl) 5-chloro-2-nitrobenzoate
CID 5145607
1-(Allyloxy)-2-methyl-1-oxopropan-2-yl 2-chloro-5-nitrobenzoate
CID 11782392
Tert-butyl 3-chloro-2-nitrobenzoate
CID 115549713
Methyl 3-chloro-2-nitrobenzoate
CID 12187125
(2-Oxooxolan-3-yl) 2-amino-4-chlorobenzoate
CID 4228942
Sodium 5-chloro-2-nitrobenzoate
CID 13175243
Oxiran-2-ylmethyl 2-nitrobenzoate
CID 23069351
Ethyl 3-chloro-2-nitrobenzoate
CID 75481067

Frequently Asked Questions

What is the IUPAC name of (2-oxooxolan-3-yl) 5-chloro-2-nitrobenzoate?
The IUPAC name of (2-oxooxolan-3-yl) 5-chloro-2-nitrobenzoate (CID 4313384) is (2-oxooxolan-3-yl) 5-chloro-2-nitrobenzoate.
What is the SMILES notation for (2-oxooxolan-3-yl) 5-chloro-2-nitrobenzoate?
The canonical SMILES for (2-oxooxolan-3-yl) 5-chloro-2-nitrobenzoate is O=C(OC1CCOC1=O)c1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of (2-oxooxolan-3-yl) 5-chloro-2-nitrobenzoate?
The InChIKey is VOHWOWJJXJSYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClNO6/c12-6-1-2-8(13(16)17)7(5-6)10(14)19-9-3-4-18-11(9)15/h1-2,5,9H,3-4H2.
What are the key properties of (2-oxooxolan-3-yl) 5-chloro-2-nitrobenzoate?
(2-oxooxolan-3-yl) 5-chloro-2-nitrobenzoate has a molecular weight of 285.64 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxooxolan-3-yl) 5-chloro-2-nitrobenzoate is sourced from PubChem (CID 4313384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).