(3,3-dimethyl-2-oxobutyl) 5-nitrofuran-2-carboxylate

C11H13NO6 — CID 2406803

IUPAC(3,3-dimethyl-2-oxobutyl) 5-nitrofuran-2-carboxylate
SMILESCC(C)(C)C(=O)COC(=O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C11H13NO6/c1-11(2,3)8(13)6-17-10(14)7-4-5-9(18-7)12(15)16/h4-5H,6H2,1-3H3
InChIKeyQSIZKBBZFYJLHP-UHFFFAOYSA-N
MW255.23 g/mol
LogP1.96
Rot. Bonds4

About (3,3-dimethyl-2-oxobutyl) 5-nitrofuran-2-carboxylate

(3,3-dimethyl-2-oxobutyl) 5-nitrofuran-2-carboxylate (PubChem CID 2406803) has the molecular formula C11H13NO6 and a molecular weight of 255.23 g/mol. Its IUPAC name is (3,3-dimethyl-2-oxobutyl) 5-nitrofuran-2-carboxylate.

Molecular Properties

Compound Name(3,3-dimethyl-2-oxobutyl) 5-nitrofuran-2-carboxylate
PubChem CID2406803
Molecular FormulaC11H13NO6
Molecular Weight255.23 g/mol
Exact Mass255.07
IUPAC Name(3,3-dimethyl-2-oxobutyl) 5-nitrofuran-2-carboxylate
SMILESCC(C)(C)C(=O)COC(=O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C11H13NO6/c1-11(2,3)8(13)6-17-10(14)7-4-5-9(18-7)12(15)16/h4-5H,6H2,1-3H3
InChIKeyQSIZKBBZFYJLHP-UHFFFAOYSA-N
XLogP1.96
TPSA99.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3,3-dimethyl-2-oxobutyl) 5-nitrofuran-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-Nitrofurfural
CID 12774
5-Nitro-2-furanmethanediol diacetate
CID 7097
Ethyl 3-(5-nitro-2-furyl)acrylate
CID 899314
Methyl 5-nitro-2-furoate
CID 94882
2-(Methoxymethyl)-5-nitrofuran
CID 11469
2-Acetyl-5-nitrofuran
CID 21348
5-Nitro-2-Furoic Acid
CID 12577
5-Nitrofurfuryl alcohol
CID 17230
Ethyl 5-nitro-2-furoate
CID 70341
[2-(4-Methylpiperidin-1-yl)-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 2351999
5-Nitrofurfuryl acetate
CID 79412
GRK2 Inhibitor
CID 5353430

Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyl-2-oxobutyl) 5-nitrofuran-2-carboxylate?
The IUPAC name of (3,3-dimethyl-2-oxobutyl) 5-nitrofuran-2-carboxylate (CID 2406803) is (3,3-dimethyl-2-oxobutyl) 5-nitrofuran-2-carboxylate.
What is the SMILES notation for (3,3-dimethyl-2-oxobutyl) 5-nitrofuran-2-carboxylate?
The canonical SMILES for (3,3-dimethyl-2-oxobutyl) 5-nitrofuran-2-carboxylate is CC(C)(C)C(=O)COC(=O)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of (3,3-dimethyl-2-oxobutyl) 5-nitrofuran-2-carboxylate?
The InChIKey is QSIZKBBZFYJLHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO6/c1-11(2,3)8(13)6-17-10(14)7-4-5-9(18-7)12(15)16/h4-5H,6H2,1-3H3.
What are the key properties of (3,3-dimethyl-2-oxobutyl) 5-nitrofuran-2-carboxylate?
(3,3-dimethyl-2-oxobutyl) 5-nitrofuran-2-carboxylate has a molecular weight of 255.23 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-2-oxobutyl) 5-nitrofuran-2-carboxylate is sourced from PubChem (CID 2406803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).