methyl 4-(furan-2-yl)-3,5-dinitrobenzoate

C12H8N2O7 — CID 168528509

IUPACmethyl 4-(furan-2-yl)-3,5-dinitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(-c2ccco2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H8N2O7/c1-20-12(15)7-5-8(13(16)17)11(9(6-7)14(18)19)10-3-2-4-21-10/h2-6H,1H3
InChIKeyVWMYASKWBMRFMO-UHFFFAOYSA-N
MW292.20 g/mol
LogP2.55
Rot. Bonds4

About methyl 4-(furan-2-yl)-3,5-dinitrobenzoate

methyl 4-(furan-2-yl)-3,5-dinitrobenzoate (PubChem CID 168528509) has the molecular formula C12H8N2O7 and a molecular weight of 292.20 g/mol. Its IUPAC name is methyl 4-(furan-2-yl)-3,5-dinitrobenzoate.

Molecular Properties

Compound Namemethyl 4-(furan-2-yl)-3,5-dinitrobenzoate
PubChem CID168528509
Molecular FormulaC12H8N2O7
Molecular Weight292.20 g/mol
Exact Mass292.03
IUPAC Namemethyl 4-(furan-2-yl)-3,5-dinitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(-c2ccco2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H8N2O7/c1-20-12(15)7-5-8(13(16)17)11(9(6-7)14(18)19)10-3-2-4-21-10/h2-6H,1H3
InChIKeyVWMYASKWBMRFMO-UHFFFAOYSA-N
XLogP2.55
TPSA125.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.20
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

methyl 2-fluoro-6-(furan-2-yl)-3-nitrobenzoate
CID 168526633
methyl 3,5-dinitro-4-phenoxybenzoate
CID 54552579
methyl 3-hydroxy-4-methoxy-5-nitrobenzoate
CID 171036678
methyl 4-fluoro-3-nitrobenzoate
CID 5219721
dimethyl 4-(furan-2-yl)-1,2-oxazole-3,5-dicarboxylate
CID 121005993
methyl 4-(3-bromofuran-2-yl)-3-nitrobenzoate
CID 115512499
3-(furan-2-yl)-4-methyl-5-nitrobenzamide
CID 168526052
methyl 3-amino-4-bromo-5-nitrobenzoate
CID 11196615
methyl 4-(4-methylanilino)-3,5-dinitrobenzoate
CID 132593750
methyl 7-nitro-1H-indole-5-carboxylate
CID 123135670
methyl 4-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-nitrobenzoate
CID 15330582
methyl 4-nitro-1H-indazole-6-carboxylate
CID 24728064

Frequently Asked Questions

What is the IUPAC name of methyl 4-(furan-2-yl)-3,5-dinitrobenzoate?
The IUPAC name of methyl 4-(furan-2-yl)-3,5-dinitrobenzoate (CID 168528509) is methyl 4-(furan-2-yl)-3,5-dinitrobenzoate.
What is the SMILES notation for methyl 4-(furan-2-yl)-3,5-dinitrobenzoate?
The canonical SMILES for methyl 4-(furan-2-yl)-3,5-dinitrobenzoate is COC(=O)c1cc([N+](=O)[O-])c(-c2ccco2)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 4-(furan-2-yl)-3,5-dinitrobenzoate?
The InChIKey is VWMYASKWBMRFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O7/c1-20-12(15)7-5-8(13(16)17)11(9(6-7)14(18)19)10-3-2-4-21-10/h2-6H,1H3.
What are the key properties of methyl 4-(furan-2-yl)-3,5-dinitrobenzoate?
methyl 4-(furan-2-yl)-3,5-dinitrobenzoate has a molecular weight of 292.20 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(furan-2-yl)-3,5-dinitrobenzoate is sourced from PubChem (CID 168528509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).