2-methyl-3-nitro-2H-furan-5-one

C5H5NO4 — CID 163737405

IUPAC2-methyl-3-nitro-2H-furan-5-one
SMILESCC1OC(=O)C=C1[N+](=O)[O-]
InChIInChI=1S/C5H5NO4/c1-3-4(6(8)9)2-5(7)10-3/h2-3H,1H3
InChIKeyLEVBQVQUZWBCBV-UHFFFAOYSA-N
MW143.10 g/mol
LogP0.09
Rot. Bonds1

About 2-methyl-3-nitro-2H-furan-5-one

2-methyl-3-nitro-2H-furan-5-one (PubChem CID 163737405) has the molecular formula C5H5NO4 and a molecular weight of 143.10 g/mol. Its IUPAC name is 2-methyl-3-nitro-2H-furan-5-one.

Molecular Properties

Compound Name2-methyl-3-nitro-2H-furan-5-one
PubChem CID163737405
Molecular FormulaC5H5NO4
Molecular Weight143.10 g/mol
Exact Mass143.02
IUPAC Name2-methyl-3-nitro-2H-furan-5-one
SMILESCC1OC(=O)C=C1[N+](=O)[O-]
InChIInChI=1S/C5H5NO4/c1-3-4(6(8)9)2-5(7)10-3/h2-3H,1H3
InChIKeyLEVBQVQUZWBCBV-UHFFFAOYSA-N
XLogP0.09
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.10
LogP ≤ 50.09
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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Related Compounds

ethyl (Z)-3-nitropent-2-enoate
CID 11521161
ethyl (Z)-4-methyl-3-nitropent-2-enoate
CID 12436527
ethyl (E)-3-nitropent-2-enoate
CID 12436524
ethyl (Z)-3-nitrohex-2-enoate
CID 12436525
Ethoxycarbonyl(acetyl)nitroethene
CID 138454359
ethyl (E)-4-methyl-3-nitropent-2-enoate
CID 12436528
Ethyl 3-nitropent-2-enoate
CID 72993389
2-methyl-3-nitroso-2H-furan-5-one
CID 88961450
2-methyl-3,4-dinitroso-2H-furan-5-one
CID 134591183
Ethyl 2-nitropent-2-enoate
CID 159721678
ethyl (E)-2-nitropent-2-enoate
CID 166798932
ethyl (E)-3-nitrohex-2-enoate
CID 12436526

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-nitro-2H-furan-5-one?
The IUPAC name of 2-methyl-3-nitro-2H-furan-5-one (CID 163737405) is 2-methyl-3-nitro-2H-furan-5-one.
What is the SMILES notation for 2-methyl-3-nitro-2H-furan-5-one?
The canonical SMILES for 2-methyl-3-nitro-2H-furan-5-one is CC1OC(=O)C=C1[N+](=O)[O-].
What is the InChIKey of 2-methyl-3-nitro-2H-furan-5-one?
The InChIKey is LEVBQVQUZWBCBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5NO4/c1-3-4(6(8)9)2-5(7)10-3/h2-3H,1H3.
What are the key properties of 2-methyl-3-nitro-2H-furan-5-one?
2-methyl-3-nitro-2H-furan-5-one has a molecular weight of 143.10 g/mol, XLogP of 0.09, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-nitro-2H-furan-5-one is sourced from PubChem (CID 163737405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).