(3S)-3-methyl-3-[(E)-2-nitroethenyl]oxan-2-one

C8H11NO4 — CID 10976182

IUPAC(3S)-3-methyl-3-[(E)-2-nitroethenyl]oxan-2-one
SMILESC[C@@]1(/C=C/[N+](=O)[O-])CCCOC1=O
InChIInChI=1S/C8H11NO4/c1-8(4-5-9(11)12)3-2-6-13-7(8)10/h4-5H,2-3,6H2,1H3/b5-4+/t8-/m0/s1
InChIKeyPVCHJHUFDPSNRD-ZJELKQJVSA-N
MW185.18 g/mol
LogP1.12
Rot. Bonds2

About (3S)-3-methyl-3-[(E)-2-nitroethenyl]oxan-2-one

(3S)-3-methyl-3-[(E)-2-nitroethenyl]oxan-2-one (PubChem CID 10976182) has the molecular formula C8H11NO4 and a molecular weight of 185.18 g/mol. Its IUPAC name is (3S)-3-methyl-3-[(E)-2-nitroethenyl]oxan-2-one.

Molecular Properties

Compound Name(3S)-3-methyl-3-[(E)-2-nitroethenyl]oxan-2-one
PubChem CID10976182
Molecular FormulaC8H11NO4
Molecular Weight185.18 g/mol
Exact Mass185.07
IUPAC Name(3S)-3-methyl-3-[(E)-2-nitroethenyl]oxan-2-one
SMILESC[C@@]1(/C=C/[N+](=O)[O-])CCCOC1=O
InChIInChI=1S/C8H11NO4/c1-8(4-5-9(11)12)3-2-6-13-7(8)10/h4-5H,2-3,6H2,1H3/b5-4+/t8-/m0/s1
InChIKeyPVCHJHUFDPSNRD-ZJELKQJVSA-N
XLogP1.12
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-3-[(E)-2-nitroethenyl]oxan-2-one?
The IUPAC name of (3S)-3-methyl-3-[(E)-2-nitroethenyl]oxan-2-one (CID 10976182) is (3S)-3-methyl-3-[(E)-2-nitroethenyl]oxan-2-one.
What is the SMILES notation for (3S)-3-methyl-3-[(E)-2-nitroethenyl]oxan-2-one?
The canonical SMILES for (3S)-3-methyl-3-[(E)-2-nitroethenyl]oxan-2-one is C[C@@]1(/C=C/[N+](=O)[O-])CCCOC1=O.
What is the InChIKey of (3S)-3-methyl-3-[(E)-2-nitroethenyl]oxan-2-one?
The InChIKey is PVCHJHUFDPSNRD-ZJELKQJVSA-N. The full InChI is InChI=1S/C8H11NO4/c1-8(4-5-9(11)12)3-2-6-13-7(8)10/h4-5H,2-3,6H2,1H3/b5-4+/t8-/m0/s1.
What are the key properties of (3S)-3-methyl-3-[(E)-2-nitroethenyl]oxan-2-one?
(3S)-3-methyl-3-[(E)-2-nitroethenyl]oxan-2-one has a molecular weight of 185.18 g/mol, XLogP of 1.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-3-[(E)-2-nitroethenyl]oxan-2-one is sourced from PubChem (CID 10976182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).