[2-(1,3-dithiolan-2-yl)-4-nitrophenyl] 5-nitrofuran-2-carboxylate

C14H10N2O7S2 — CID 2743450

IUPAC[2-(1,3-dithiolan-2-yl)-4-nitrophenyl] 5-nitrofuran-2-carboxylate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1C1SCCS1)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C14H10N2O7S2/c17-13(11-3-4-12(22-11)16(20)21)23-10-2-1-8(15(18)19)7-9(10)14-24-5-6-25-14/h1-4,7,14H,5-6H2
InChIKeyONWPRAZPBUTGCQ-UHFFFAOYSA-N
MW382.38 g/mol
LogP3.79
Rot. Bonds5

About [2-(1,3-dithiolan-2-yl)-4-nitrophenyl] 5-nitrofuran-2-carboxylate

[2-(1,3-dithiolan-2-yl)-4-nitrophenyl] 5-nitrofuran-2-carboxylate (PubChem CID 2743450) has the molecular formula C14H10N2O7S2 and a molecular weight of 382.38 g/mol. Its IUPAC name is [2-(1,3-dithiolan-2-yl)-4-nitrophenyl] 5-nitrofuran-2-carboxylate.

Molecular Properties

Compound Name[2-(1,3-dithiolan-2-yl)-4-nitrophenyl] 5-nitrofuran-2-carboxylate
PubChem CID2743450
Molecular FormulaC14H10N2O7S2
Molecular Weight382.38 g/mol
Exact Mass381.99
IUPAC Name[2-(1,3-dithiolan-2-yl)-4-nitrophenyl] 5-nitrofuran-2-carboxylate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1C1SCCS1)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C14H10N2O7S2/c17-13(11-3-4-12(22-11)16(20)21)23-10-2-1-8(15(18)19)7-9(10)14-24-5-6-25-14/h1-4,7,14H,5-6H2
InChIKeyONWPRAZPBUTGCQ-UHFFFAOYSA-N
XLogP3.79
TPSA125.72 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.38
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [2-(1,3-dithiolan-2-yl)-4-nitrophenyl] 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

(2,4-dimethylphenyl) 5-nitrofuran-2-carboxylate
CID 47097436
[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 4-nitrobenzoate
CID 7992826
N-(2-methoxy-5-nitrophenyl)-5-nitrofuran-2-carboxamide
CID 5154000
(4-aminophenyl) 5-nitrofuran-2-carboxylate
CID 57030028
(4-ethylphenyl) 5-nitrofuran-2-carboxylate
CID 47097105
[3-(5-nitrofuran-2-carbonyl)oxy-2-oxopropyl] 5-nitrofuran-2-carboxylate
CID 2406638
butan-2-yl 5-nitrofuran-2-carboxylate
CID 5176362
thiophen-2-ylmethyl 5-nitrofuran-2-carboxylate
CID 2375133
[methyl-(5-nitrofuran-2-carbonyl)amino] 5-nitrofuran-2-carboxylate
CID 53323017
5-nitrofuran-2-carboxylic acid;hydrochloride
CID 67281310
2,10-bis(4-nitrophenyl)-1,3,6,9,11,14-hexathiacyclohexadecane
CID 10393342
[(3R)-1-methylpiperidin-1-ium-3-yl] 5-nitrofuran-2-carboxylate
CID 2375493

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-dithiolan-2-yl)-4-nitrophenyl] 5-nitrofuran-2-carboxylate?
The IUPAC name of [2-(1,3-dithiolan-2-yl)-4-nitrophenyl] 5-nitrofuran-2-carboxylate (CID 2743450) is [2-(1,3-dithiolan-2-yl)-4-nitrophenyl] 5-nitrofuran-2-carboxylate.
What is the SMILES notation for [2-(1,3-dithiolan-2-yl)-4-nitrophenyl] 5-nitrofuran-2-carboxylate?
The canonical SMILES for [2-(1,3-dithiolan-2-yl)-4-nitrophenyl] 5-nitrofuran-2-carboxylate is O=C(Oc1ccc([N+](=O)[O-])cc1C1SCCS1)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of [2-(1,3-dithiolan-2-yl)-4-nitrophenyl] 5-nitrofuran-2-carboxylate?
The InChIKey is ONWPRAZPBUTGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O7S2/c17-13(11-3-4-12(22-11)16(20)21)23-10-2-1-8(15(18)19)7-9(10)14-24-5-6-25-14/h1-4,7,14H,5-6H2.
What are the key properties of [2-(1,3-dithiolan-2-yl)-4-nitrophenyl] 5-nitrofuran-2-carboxylate?
[2-(1,3-dithiolan-2-yl)-4-nitrophenyl] 5-nitrofuran-2-carboxylate has a molecular weight of 382.38 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-dithiolan-2-yl)-4-nitrophenyl] 5-nitrofuran-2-carboxylate is sourced from PubChem (CID 2743450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).