prop-2-ynyl 5-(4-methyl-3-nitrophenyl)furan-2-carboxylate

C15H11NO5 — CID 95911136

IUPACprop-2-ynyl 5-(4-methyl-3-nitrophenyl)furan-2-carboxylate
SMILESC#CCOC(=O)c1ccc(-c2ccc(C)c([N+](=O)[O-])c2)o1
InChIInChI=1S/C15H11NO5/c1-3-8-20-15(17)14-7-6-13(21-14)11-5-4-10(2)12(9-11)16(18)19/h1,4-7,9H,8H2,2H3
InChIKeyUSQMLKPZUYTDKY-UHFFFAOYSA-N
MW285.26 g/mol
LogP2.95
Rot. Bonds4

About prop-2-ynyl 5-(4-methyl-3-nitrophenyl)furan-2-carboxylate

prop-2-ynyl 5-(4-methyl-3-nitrophenyl)furan-2-carboxylate (PubChem CID 95911136) has the molecular formula C15H11NO5 and a molecular weight of 285.26 g/mol. Its IUPAC name is prop-2-ynyl 5-(4-methyl-3-nitrophenyl)furan-2-carboxylate.

Molecular Properties

Compound Nameprop-2-ynyl 5-(4-methyl-3-nitrophenyl)furan-2-carboxylate
PubChem CID95911136
Molecular FormulaC15H11NO5
Molecular Weight285.26 g/mol
Exact Mass285.06
IUPAC Nameprop-2-ynyl 5-(4-methyl-3-nitrophenyl)furan-2-carboxylate
SMILESC#CCOC(=O)c1ccc(-c2ccc(C)c([N+](=O)[O-])c2)o1
InChIInChI=1S/C15H11NO5/c1-3-8-20-15(17)14-7-6-13(21-14)11-5-4-10(2)12(9-11)16(18)19/h1,4-7,9H,8H2,2H3
InChIKeyUSQMLKPZUYTDKY-UHFFFAOYSA-N
XLogP2.95
TPSA82.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 52.95
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-(4-methyl-3-nitrophenyl)furan-2-carboxylate
CID 95911134
prop-2-ynyl 5-(2-methyl-5-nitrophenyl)furan-2-carboxylate
CID 95911131
prop-2-ynyl 5-(3-nitrophenyl)furan-2-carboxylate
CID 95911119
prop-2-ynyl 5-(4-methyl-2-nitrophenyl)furan-2-carboxylate
CID 95911137
prop-2-ynyl 5-(2-chloro-5-nitrophenyl)furan-2-carboxylate
CID 95911155
ethyl (Z)-2-cyano-3-[5-(4-methyl-3-nitrophenyl)furan-2-yl]prop-2-enoate
CID 2293752
[2-(2,4-dimethylphenyl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7355801
(Z)-2-cyano-3-[5-(4-methyl-3-nitrophenyl)furan-2-yl]prop-2-enamide
CID 874044
5-(4-amino-3-nitrophenyl)furan-2-carboxylic acid
CID 68606562
[2-(methylamino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7691528
[2-(3,5-dimethylanilino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7691612
[2-(4-tert-butylphenyl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 18289132

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 5-(4-methyl-3-nitrophenyl)furan-2-carboxylate?
The IUPAC name of prop-2-ynyl 5-(4-methyl-3-nitrophenyl)furan-2-carboxylate (CID 95911136) is prop-2-ynyl 5-(4-methyl-3-nitrophenyl)furan-2-carboxylate.
What is the SMILES notation for prop-2-ynyl 5-(4-methyl-3-nitrophenyl)furan-2-carboxylate?
The canonical SMILES for prop-2-ynyl 5-(4-methyl-3-nitrophenyl)furan-2-carboxylate is C#CCOC(=O)c1ccc(-c2ccc(C)c([N+](=O)[O-])c2)o1.
What is the InChIKey of prop-2-ynyl 5-(4-methyl-3-nitrophenyl)furan-2-carboxylate?
The InChIKey is USQMLKPZUYTDKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO5/c1-3-8-20-15(17)14-7-6-13(21-14)11-5-4-10(2)12(9-11)16(18)19/h1,4-7,9H,8H2,2H3.
What are the key properties of prop-2-ynyl 5-(4-methyl-3-nitrophenyl)furan-2-carboxylate?
prop-2-ynyl 5-(4-methyl-3-nitrophenyl)furan-2-carboxylate has a molecular weight of 285.26 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 5-(4-methyl-3-nitrophenyl)furan-2-carboxylate is sourced from PubChem (CID 95911136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).