[(3S)-2-oxooxolan-3-yl] (E)-3-(3-nitrophenyl)prop-2-enoate

C13H11NO6 — CID 7812286

IUPAC[(3S)-2-oxooxolan-3-yl] (E)-3-(3-nitrophenyl)prop-2-enoate
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)O[C@H]1CCOC1=O
InChIInChI=1S/C13H11NO6/c15-12(20-11-6-7-19-13(11)16)5-4-9-2-1-3-10(8-9)14(17)18/h1-5,8,11H,6-7H2/b5-4+/t11-/m0/s1
InChIKeySGDFJDCJFLUGBW-ZWNMCFTASA-N
MW277.23 g/mol
LogP1.47
Rot. Bonds4

About [(3S)-2-oxooxolan-3-yl] (E)-3-(3-nitrophenyl)prop-2-enoate

[(3S)-2-oxooxolan-3-yl] (E)-3-(3-nitrophenyl)prop-2-enoate (PubChem CID 7812286) has the molecular formula C13H11NO6 and a molecular weight of 277.23 g/mol. Its IUPAC name is [(3S)-2-oxooxolan-3-yl] (E)-3-(3-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[(3S)-2-oxooxolan-3-yl] (E)-3-(3-nitrophenyl)prop-2-enoate
PubChem CID7812286
Molecular FormulaC13H11NO6
Molecular Weight277.23 g/mol
Exact Mass277.06
IUPAC Name[(3S)-2-oxooxolan-3-yl] (E)-3-(3-nitrophenyl)prop-2-enoate
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)O[C@H]1CCOC1=O
InChIInChI=1S/C13H11NO6/c15-12(20-11-6-7-19-13(11)16)5-4-9-2-1-3-10(8-9)14(17)18/h1-5,8,11H,6-7H2/b5-4+/t11-/m0/s1
InChIKeySGDFJDCJFLUGBW-ZWNMCFTASA-N
XLogP1.47
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.23
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(3R)-2-oxooxolan-3-yl] (E)-3-(2-bromophenyl)prop-2-enoate
CID 7882124
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 8760464
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 2568118
[4-[3-(3-nitrophenyl)prop-2-enoyloxymethyl]phenyl]methyl 3-(3-nitrophenyl)prop-2-enoate
CID 4573484
prop-2-enyl (E)-3-(3-nitrophenyl)prop-2-enoate
CID 15299253
[4-(ethylcarbamoylamino)cyclohexyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 47592170
3-(3-nitrophenyl)prop-2-enamide
CID 692292
(2,6-dimethylphenyl) 3-(3-nitrophenyl)prop-2-enoate
CID 723868
[2-(azocan-1-yl)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 9290974
1-nitro-3-[2-(3-nitrophenyl)ethenyl]benzene
CID 622998
1-morpholin-4-yl-3-(3-nitrophenyl)prop-2-en-1-one
CID 682150
(E)-1-morpholin-4-yl-3-(3-nitrophenyl)prop-2-en-1-one
CID 682151

Frequently Asked Questions

What is the IUPAC name of [(3S)-2-oxooxolan-3-yl] (E)-3-(3-nitrophenyl)prop-2-enoate?
The IUPAC name of [(3S)-2-oxooxolan-3-yl] (E)-3-(3-nitrophenyl)prop-2-enoate (CID 7812286) is [(3S)-2-oxooxolan-3-yl] (E)-3-(3-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [(3S)-2-oxooxolan-3-yl] (E)-3-(3-nitrophenyl)prop-2-enoate?
The canonical SMILES for [(3S)-2-oxooxolan-3-yl] (E)-3-(3-nitrophenyl)prop-2-enoate is O=C(/C=C/c1cccc([N+](=O)[O-])c1)O[C@H]1CCOC1=O.
What is the InChIKey of [(3S)-2-oxooxolan-3-yl] (E)-3-(3-nitrophenyl)prop-2-enoate?
The InChIKey is SGDFJDCJFLUGBW-ZWNMCFTASA-N. The full InChI is InChI=1S/C13H11NO6/c15-12(20-11-6-7-19-13(11)16)5-4-9-2-1-3-10(8-9)14(17)18/h1-5,8,11H,6-7H2/b5-4+/t11-/m0/s1.
What are the key properties of [(3S)-2-oxooxolan-3-yl] (E)-3-(3-nitrophenyl)prop-2-enoate?
[(3S)-2-oxooxolan-3-yl] (E)-3-(3-nitrophenyl)prop-2-enoate has a molecular weight of 277.23 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2-oxooxolan-3-yl] (E)-3-(3-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 7812286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).