3-hydroxy-4-[(1R)-2-nitro-1-phenylethyl]-2H-furan-5-one

C12H11NO5 — CID 131872991

IUPAC3-hydroxy-4-[(1R)-2-nitro-1-phenylethyl]-2H-furan-5-one
SMILESO=C1OCC(O)=C1[C@H](C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C12H11NO5/c14-10-7-18-12(15)11(10)9(6-13(16)17)8-4-2-1-3-5-8/h1-5,9,14H,6-7H2/t9-/m1/s1
InChIKeyXOPBPOWNXJYOTQ-SECBINFHSA-N
MW249.22 g/mol
LogP1.42
Rot. Bonds4

About 3-hydroxy-4-[(1R)-2-nitro-1-phenylethyl]-2H-furan-5-one

3-hydroxy-4-[(1R)-2-nitro-1-phenylethyl]-2H-furan-5-one (PubChem CID 131872991) has the molecular formula C12H11NO5 and a molecular weight of 249.22 g/mol. Its IUPAC name is 3-hydroxy-4-[(1R)-2-nitro-1-phenylethyl]-2H-furan-5-one.

Molecular Properties

Compound Name3-hydroxy-4-[(1R)-2-nitro-1-phenylethyl]-2H-furan-5-one
PubChem CID131872991
Molecular FormulaC12H11NO5
Molecular Weight249.22 g/mol
Exact Mass249.06
IUPAC Name3-hydroxy-4-[(1R)-2-nitro-1-phenylethyl]-2H-furan-5-one
SMILESO=C1OCC(O)=C1[C@H](C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C12H11NO5/c14-10-7-18-12(15)11(10)9(6-13(16)17)8-4-2-1-3-5-8/h1-5,9,14H,6-7H2/t9-/m1/s1
InChIKeyXOPBPOWNXJYOTQ-SECBINFHSA-N
XLogP1.42
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.22
LogP ≤ 51.42
H-Bond Donors ≤ 51
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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Related Compounds

(2-nitro-1-phenylethyl)benzene
CID 11521460
2-[(1S)-2-nitro-1-phenylethyl]phenol
CID 132503470
[2-[(1R)-2-nitro-1-phenylethyl]phenyl]methanol
CID 71367990
4-hydroxy-7-methoxy-3-(2-nitro-1-phenylethyl)naphthalene-1,2-dione
CID 102395758
[(1R)-1-chloro-2-nitroethyl]benzene
CID 164680326
(2S,3S)-4-nitro-3-phenyl-2-sulfanylbutanoic acid
CID 102475512
(3S)-4-nitro-1,3-diphenylbutan-2-one
CID 163572422
1-nitro-3-(2-nitro-1-phenylethyl)benzene
CID 3919494
1-nitro-4-phenylpentan-2-ol
CID 121216644
3-(2-nitro-1-phenylethyl)-1H-indole
CID 2740778
(2R,3R)-1-nitro-3-phenylbutan-2-ol
CID 102161516
(3R)-4-nitro-3-phenylbutanoic acid
CID 26339937

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[(1R)-2-nitro-1-phenylethyl]-2H-furan-5-one?
The IUPAC name of 3-hydroxy-4-[(1R)-2-nitro-1-phenylethyl]-2H-furan-5-one (CID 131872991) is 3-hydroxy-4-[(1R)-2-nitro-1-phenylethyl]-2H-furan-5-one.
What is the SMILES notation for 3-hydroxy-4-[(1R)-2-nitro-1-phenylethyl]-2H-furan-5-one?
The canonical SMILES for 3-hydroxy-4-[(1R)-2-nitro-1-phenylethyl]-2H-furan-5-one is O=C1OCC(O)=C1[C@H](C[N+](=O)[O-])c1ccccc1.
What is the InChIKey of 3-hydroxy-4-[(1R)-2-nitro-1-phenylethyl]-2H-furan-5-one?
The InChIKey is XOPBPOWNXJYOTQ-SECBINFHSA-N. The full InChI is InChI=1S/C12H11NO5/c14-10-7-18-12(15)11(10)9(6-13(16)17)8-4-2-1-3-5-8/h1-5,9,14H,6-7H2/t9-/m1/s1.
What are the key properties of 3-hydroxy-4-[(1R)-2-nitro-1-phenylethyl]-2H-furan-5-one?
3-hydroxy-4-[(1R)-2-nitro-1-phenylethyl]-2H-furan-5-one has a molecular weight of 249.22 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[(1R)-2-nitro-1-phenylethyl]-2H-furan-5-one is sourced from PubChem (CID 131872991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).