(4E)-3-hydroxy-4-nitro-4-pyrrolidin-2-ylidenebutan-2-one

C8H12N2O4 — CID 177487255

IUPAC(4E)-3-hydroxy-4-nitro-4-pyrrolidin-2-ylidenebutan-2-one
SMILESCC(=O)C(O)/C(=C1/CCCN1)[N+](=O)[O-]
InChIInChI=1S/C8H12N2O4/c1-5(11)8(12)7(10(13)14)6-3-2-4-9-6/h8-9,12H,2-4H2,1H3/b7-6+
InChIKeyWPPGISSKXDODSQ-VOTSOKGWSA-N
MW200.19 g/mol
LogP-0.19
Rot. Bonds3

About (4E)-3-hydroxy-4-nitro-4-pyrrolidin-2-ylidenebutan-2-one

(4E)-3-hydroxy-4-nitro-4-pyrrolidin-2-ylidenebutan-2-one (PubChem CID 177487255) has the molecular formula C8H12N2O4 and a molecular weight of 200.19 g/mol. Its IUPAC name is (4E)-3-hydroxy-4-nitro-4-pyrrolidin-2-ylidenebutan-2-one.

Molecular Properties

Compound Name(4E)-3-hydroxy-4-nitro-4-pyrrolidin-2-ylidenebutan-2-one
PubChem CID177487255
Molecular FormulaC8H12N2O4
Molecular Weight200.19 g/mol
Exact Mass200.08
IUPAC Name(4E)-3-hydroxy-4-nitro-4-pyrrolidin-2-ylidenebutan-2-one
SMILESCC(=O)C(O)/C(=C1/CCCN1)[N+](=O)[O-]
InChIInChI=1S/C8H12N2O4/c1-5(11)8(12)7(10(13)14)6-3-2-4-9-6/h8-9,12H,2-4H2,1H3/b7-6+
InChIKeyWPPGISSKXDODSQ-VOTSOKGWSA-N
XLogP-0.19
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (4E)-3-hydroxy-4-nitro-4-pyrrolidin-2-ylidenebutan-2-one?
The IUPAC name of (4E)-3-hydroxy-4-nitro-4-pyrrolidin-2-ylidenebutan-2-one (CID 177487255) is (4E)-3-hydroxy-4-nitro-4-pyrrolidin-2-ylidenebutan-2-one.
What is the SMILES notation for (4E)-3-hydroxy-4-nitro-4-pyrrolidin-2-ylidenebutan-2-one?
The canonical SMILES for (4E)-3-hydroxy-4-nitro-4-pyrrolidin-2-ylidenebutan-2-one is CC(=O)C(O)/C(=C1/CCCN1)[N+](=O)[O-].
What is the InChIKey of (4E)-3-hydroxy-4-nitro-4-pyrrolidin-2-ylidenebutan-2-one?
The InChIKey is WPPGISSKXDODSQ-VOTSOKGWSA-N. The full InChI is InChI=1S/C8H12N2O4/c1-5(11)8(12)7(10(13)14)6-3-2-4-9-6/h8-9,12H,2-4H2,1H3/b7-6+.
What are the key properties of (4E)-3-hydroxy-4-nitro-4-pyrrolidin-2-ylidenebutan-2-one?
(4E)-3-hydroxy-4-nitro-4-pyrrolidin-2-ylidenebutan-2-one has a molecular weight of 200.19 g/mol, XLogP of -0.19, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-3-hydroxy-4-nitro-4-pyrrolidin-2-ylidenebutan-2-one is sourced from PubChem (CID 177487255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).