3-(5-nitrofuran-2-carbonyl)oxypropyl 5-nitrofuran-2-carboxylate

C13H10N2O10 — CID 18287527

IUPAC3-(5-nitrofuran-2-carbonyl)oxypropyl 5-nitrofuran-2-carboxylate
SMILESO=C(OCCCOC(=O)c1ccc([N+](=O)[O-])o1)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C13H10N2O10/c16-12(8-2-4-10(24-8)14(18)19)22-6-1-7-23-13(17)9-3-5-11(25-9)15(20)21/h2-5H,1,6-7H2
InChIKeyFVEHLKVZTUPTPZ-UHFFFAOYSA-N
MW354.23 g/mol
LogP2.09
Rot. Bonds8

About 3-(5-nitrofuran-2-carbonyl)oxypropyl 5-nitrofuran-2-carboxylate

3-(5-nitrofuran-2-carbonyl)oxypropyl 5-nitrofuran-2-carboxylate (PubChem CID 18287527) has the molecular formula C13H10N2O10 and a molecular weight of 354.23 g/mol. Its IUPAC name is 3-(5-nitrofuran-2-carbonyl)oxypropyl 5-nitrofuran-2-carboxylate.

Molecular Properties

Compound Name3-(5-nitrofuran-2-carbonyl)oxypropyl 5-nitrofuran-2-carboxylate
PubChem CID18287527
Molecular FormulaC13H10N2O10
Molecular Weight354.23 g/mol
Exact Mass354.03
IUPAC Name3-(5-nitrofuran-2-carbonyl)oxypropyl 5-nitrofuran-2-carboxylate
SMILESO=C(OCCCOC(=O)c1ccc([N+](=O)[O-])o1)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C13H10N2O10/c16-12(8-2-4-10(24-8)14(18)19)22-6-1-7-23-13(17)9-3-5-11(25-9)15(20)21/h2-5H,1,6-7H2
InChIKeyFVEHLKVZTUPTPZ-UHFFFAOYSA-N
XLogP2.09
TPSA165.16 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.23
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-(5-nitrofuran-2-carbonyl)oxypropyl 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
Methyl 5-nitro-2-furoate
CID 94882
Ethyl 3-(5-nitro-2-furyl)acrylate
CID 899314
5-Nitro-2-Furoic Acid
CID 12577
Ethyl 5-nitro-2-furoate
CID 70341
2-(Methoxymethyl)-5-nitrofuran
CID 11469
(2-Oxo-2-thiophen-2-ylethyl) 5-nitrofuran-2-carboxylate
CID 2345741
5-Nitrofurfuryl acetate
CID 79412
GRK2 Inhibitor
CID 5353430
2-Furancarboxylic acid, 5-nitro-, propyl ester
CID 29906
1,5-Bis(5-nitro-2-furanyl)-1,4-pentadien-3-one
CID 95565

Frequently Asked Questions

What is the IUPAC name of 3-(5-nitrofuran-2-carbonyl)oxypropyl 5-nitrofuran-2-carboxylate?
The IUPAC name of 3-(5-nitrofuran-2-carbonyl)oxypropyl 5-nitrofuran-2-carboxylate (CID 18287527) is 3-(5-nitrofuran-2-carbonyl)oxypropyl 5-nitrofuran-2-carboxylate.
What is the SMILES notation for 3-(5-nitrofuran-2-carbonyl)oxypropyl 5-nitrofuran-2-carboxylate?
The canonical SMILES for 3-(5-nitrofuran-2-carbonyl)oxypropyl 5-nitrofuran-2-carboxylate is O=C(OCCCOC(=O)c1ccc([N+](=O)[O-])o1)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of 3-(5-nitrofuran-2-carbonyl)oxypropyl 5-nitrofuran-2-carboxylate?
The InChIKey is FVEHLKVZTUPTPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O10/c16-12(8-2-4-10(24-8)14(18)19)22-6-1-7-23-13(17)9-3-5-11(25-9)15(20)21/h2-5H,1,6-7H2.
What are the key properties of 3-(5-nitrofuran-2-carbonyl)oxypropyl 5-nitrofuran-2-carboxylate?
3-(5-nitrofuran-2-carbonyl)oxypropyl 5-nitrofuran-2-carboxylate has a molecular weight of 354.23 g/mol, XLogP of 2.09, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-nitrofuran-2-carbonyl)oxypropyl 5-nitrofuran-2-carboxylate is sourced from PubChem (CID 18287527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).