1-(5-nitrofuran-2-yl)butane-1,3-dione

C8H7NO5 — CID 23341175

IUPAC1-(5-nitrofuran-2-yl)butane-1,3-dione
SMILESCC(=O)CC(=O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C8H7NO5/c1-5(10)4-6(11)7-2-3-8(14-7)9(12)13/h2-3H,4H2,1H3
InChIKeyGCPJOTZTCFXVHU-UHFFFAOYSA-N
MW197.15 g/mol
LogP1.35
Rot. Bonds4

About 1-(5-nitrofuran-2-yl)butane-1,3-dione

1-(5-nitrofuran-2-yl)butane-1,3-dione (PubChem CID 23341175) has the molecular formula C8H7NO5 and a molecular weight of 197.15 g/mol. Its IUPAC name is 1-(5-nitrofuran-2-yl)butane-1,3-dione.

Molecular Properties

Compound Name1-(5-nitrofuran-2-yl)butane-1,3-dione
PubChem CID23341175
Molecular FormulaC8H7NO5
Molecular Weight197.15 g/mol
Exact Mass197.03
IUPAC Name1-(5-nitrofuran-2-yl)butane-1,3-dione
SMILESCC(=O)CC(=O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C8H7NO5/c1-5(10)4-6(11)7-2-3-8(14-7)9(12)13/h2-3H,4H2,1H3
InChIKeyGCPJOTZTCFXVHU-UHFFFAOYSA-N
XLogP1.35
TPSA90.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.15
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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

5-Nitrofurfural
CID 12774
Nifurmerone
CID 21753
Methyl 5-nitro-2-furoate
CID 94882
2-Acetyl-5-nitrofuran
CID 21348
1-(5-Nitro-2-furyl)-1-pentanone
CID 228591
Furan, 2-methyl-5-nitro-
CID 13206
3-Buten-2-one, 4-(5-nitro-2-furanyl)-
CID 5356458
(E)-3-(4-methoxyphenyl)-1-(5-nitrofuran-2-yl)prop-2-en-1-one
CID 5938440
(E)-3-(4-methylphenyl)-1-(5-nitrofuran-2-yl)prop-2-en-1-one
CID 6054675
(E)-3-(3-methylphenyl)-1-(5-nitrofuran-2-yl)prop-2-en-1-one
CID 6054676
(E)-3-(2-methylphenyl)-1-(5-nitrofuran-2-yl)prop-2-en-1-one
CID 6054677
1-(Furan-2-yl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one
CID 8144334

Frequently Asked Questions

What is the IUPAC name of 1-(5-nitrofuran-2-yl)butane-1,3-dione?
The IUPAC name of 1-(5-nitrofuran-2-yl)butane-1,3-dione (CID 23341175) is 1-(5-nitrofuran-2-yl)butane-1,3-dione.
What is the SMILES notation for 1-(5-nitrofuran-2-yl)butane-1,3-dione?
The canonical SMILES for 1-(5-nitrofuran-2-yl)butane-1,3-dione is CC(=O)CC(=O)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of 1-(5-nitrofuran-2-yl)butane-1,3-dione?
The InChIKey is GCPJOTZTCFXVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO5/c1-5(10)4-6(11)7-2-3-8(14-7)9(12)13/h2-3H,4H2,1H3.
What are the key properties of 1-(5-nitrofuran-2-yl)butane-1,3-dione?
1-(5-nitrofuran-2-yl)butane-1,3-dione has a molecular weight of 197.15 g/mol, XLogP of 1.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-nitrofuran-2-yl)butane-1,3-dione is sourced from PubChem (CID 23341175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).