methyl 2,5-dimethyl-4-(2-nitrophenyl)furan-3-carboxylate

C14H13NO5 — CID 13202232

IUPACmethyl 2,5-dimethyl-4-(2-nitrophenyl)furan-3-carboxylate
SMILESCOC(=O)c1c(C)oc(C)c1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H13NO5/c1-8-12(13(9(2)20-8)14(16)19-3)10-6-4-5-7-11(10)15(17)18/h4-7H,1-3H3
InChIKeyJRZMHBCUCWGOKW-UHFFFAOYSA-N
MW275.26 g/mol
LogP3.26
Rot. Bonds3

About methyl 2,5-dimethyl-4-(2-nitrophenyl)furan-3-carboxylate

methyl 2,5-dimethyl-4-(2-nitrophenyl)furan-3-carboxylate (PubChem CID 13202232) has the molecular formula C14H13NO5 and a molecular weight of 275.26 g/mol. Its IUPAC name is methyl 2,5-dimethyl-4-(2-nitrophenyl)furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,5-dimethyl-4-(2-nitrophenyl)furan-3-carboxylate
PubChem CID13202232
Molecular FormulaC14H13NO5
Molecular Weight275.26 g/mol
Exact Mass275.08
IUPAC Namemethyl 2,5-dimethyl-4-(2-nitrophenyl)furan-3-carboxylate
SMILESCOC(=O)c1c(C)oc(C)c1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H13NO5/c1-8-12(13(9(2)20-8)14(16)19-3)10-6-4-5-7-11(10)15(17)18/h4-7H,1-3H3
InChIKeyJRZMHBCUCWGOKW-UHFFFAOYSA-N
XLogP3.26
TPSA82.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of methyl 2,5-dimethyl-4-(2-nitrophenyl)furan-3-carboxylate?
The IUPAC name of methyl 2,5-dimethyl-4-(2-nitrophenyl)furan-3-carboxylate (CID 13202232) is methyl 2,5-dimethyl-4-(2-nitrophenyl)furan-3-carboxylate.
What is the SMILES notation for methyl 2,5-dimethyl-4-(2-nitrophenyl)furan-3-carboxylate?
The canonical SMILES for methyl 2,5-dimethyl-4-(2-nitrophenyl)furan-3-carboxylate is COC(=O)c1c(C)oc(C)c1-c1ccccc1[N+](=O)[O-].
What is the InChIKey of methyl 2,5-dimethyl-4-(2-nitrophenyl)furan-3-carboxylate?
The InChIKey is JRZMHBCUCWGOKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO5/c1-8-12(13(9(2)20-8)14(16)19-3)10-6-4-5-7-11(10)15(17)18/h4-7H,1-3H3.
What are the key properties of methyl 2,5-dimethyl-4-(2-nitrophenyl)furan-3-carboxylate?
methyl 2,5-dimethyl-4-(2-nitrophenyl)furan-3-carboxylate has a molecular weight of 275.26 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,5-dimethyl-4-(2-nitrophenyl)furan-3-carboxylate is sourced from PubChem (CID 13202232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).