[(3R)-2-oxooxolan-3-yl] 2-methyl-3-nitrobenzoate

C12H11NO6 — CID 2361800

IUPAC[(3R)-2-oxooxolan-3-yl] 2-methyl-3-nitrobenzoate
SMILESCc1c(C(=O)O[C@@H]2CCOC2=O)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H11NO6/c1-7-8(3-2-4-9(7)13(16)17)11(14)19-10-5-6-18-12(10)15/h2-4,10H,5-6H2,1H3/t10-/m1/s1
InChIKeyQRCCEYWLTVPGTP-SNVBAGLBSA-N
MW265.22 g/mol
LogP1.38
Rot. Bonds3

About [(3R)-2-oxooxolan-3-yl] 2-methyl-3-nitrobenzoate

[(3R)-2-oxooxolan-3-yl] 2-methyl-3-nitrobenzoate (PubChem CID 2361800) has the molecular formula C12H11NO6 and a molecular weight of 265.22 g/mol. Its IUPAC name is [(3R)-2-oxooxolan-3-yl] 2-methyl-3-nitrobenzoate.

Molecular Properties

Compound Name[(3R)-2-oxooxolan-3-yl] 2-methyl-3-nitrobenzoate
PubChem CID2361800
Molecular FormulaC12H11NO6
Molecular Weight265.22 g/mol
Exact Mass265.06
IUPAC Name[(3R)-2-oxooxolan-3-yl] 2-methyl-3-nitrobenzoate
SMILESCc1c(C(=O)O[C@@H]2CCOC2=O)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H11NO6/c1-7-8(3-2-4-9(7)13(16)17)11(14)19-10-5-6-18-12(10)15/h2-4,10H,5-6H2,1H3/t10-/m1/s1
InChIKeyQRCCEYWLTVPGTP-SNVBAGLBSA-N
XLogP1.38
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.22
LogP ≤ 51.38
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

[(3S)-2-oxooxolan-3-yl] 2,3-dimethylbenzoate
CID 7815401
[(3R)-2-oxooxolan-3-yl] 4-methylsulfanyl-3-nitrobenzoate
CID 7678593
[(3S)-2-oxooxolan-3-yl] 2-(2-nitrophenyl)acetate
CID 2373957
[(3S)-2-oxooxolan-3-yl] 4-amino-3-nitrobenzoate
CID 7765649
ethane;3-(2-nitrophenoxy)oxolan-2-one
CID 91158220
ethyl 2-methyl-3-nitrobenzoate
CID 2985503
(2-oxooxolan-3-yl) 2,3,4-trimethoxybenzoate
CID 23847503
(2-oxooxolan-3-yl) 2-amino-5-methylbenzoate
CID 60768740
methyl 3-nitro-4-[(3S)-2-oxooxolan-3-yl]oxybenzoate
CID 129306819
methyl 3-methyl-2-(2-oxooxolan-3-yl)oxybenzoate
CID 154517464
[(3R)-2-oxooxan-3-yl] 4-nitrobenzoate
CID 124653709
prop-2-enyl 2-methyl-3-nitrobenzoate
CID 54493532

Frequently Asked Questions

What is the IUPAC name of [(3R)-2-oxooxolan-3-yl] 2-methyl-3-nitrobenzoate?
The IUPAC name of [(3R)-2-oxooxolan-3-yl] 2-methyl-3-nitrobenzoate (CID 2361800) is [(3R)-2-oxooxolan-3-yl] 2-methyl-3-nitrobenzoate.
What is the SMILES notation for [(3R)-2-oxooxolan-3-yl] 2-methyl-3-nitrobenzoate?
The canonical SMILES for [(3R)-2-oxooxolan-3-yl] 2-methyl-3-nitrobenzoate is Cc1c(C(=O)O[C@@H]2CCOC2=O)cccc1[N+](=O)[O-].
What is the InChIKey of [(3R)-2-oxooxolan-3-yl] 2-methyl-3-nitrobenzoate?
The InChIKey is QRCCEYWLTVPGTP-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H11NO6/c1-7-8(3-2-4-9(7)13(16)17)11(14)19-10-5-6-18-12(10)15/h2-4,10H,5-6H2,1H3/t10-/m1/s1.
What are the key properties of [(3R)-2-oxooxolan-3-yl] 2-methyl-3-nitrobenzoate?
[(3R)-2-oxooxolan-3-yl] 2-methyl-3-nitrobenzoate has a molecular weight of 265.22 g/mol, XLogP of 1.38, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-2-oxooxolan-3-yl] 2-methyl-3-nitrobenzoate is sourced from PubChem (CID 2361800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).