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

C14H9NO5 — CID 95911119

IUPACprop-2-ynyl 5-(3-nitrophenyl)furan-2-carboxylate
SMILESC#CCOC(=O)c1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C14H9NO5/c1-2-8-19-14(16)13-7-6-12(20-13)10-4-3-5-11(9-10)15(17)18/h1,3-7,9H,8H2
InChIKeyFKNVOPDAGRKBFS-UHFFFAOYSA-N
MW271.23 g/mol
LogP2.64
Rot. Bonds4

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

prop-2-ynyl 5-(3-nitrophenyl)furan-2-carboxylate (PubChem CID 95911119) has the molecular formula C14H9NO5 and a molecular weight of 271.23 g/mol. Its IUPAC name is prop-2-ynyl 5-(3-nitrophenyl)furan-2-carboxylate.

Molecular Properties

Compound Nameprop-2-ynyl 5-(3-nitrophenyl)furan-2-carboxylate
PubChem CID95911119
Molecular FormulaC14H9NO5
Molecular Weight271.23 g/mol
Exact Mass271.05
IUPAC Nameprop-2-ynyl 5-(3-nitrophenyl)furan-2-carboxylate
SMILESC#CCOC(=O)c1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C14H9NO5/c1-2-8-19-14(16)13-7-6-12(20-13)10-4-3-5-11(9-10)15(17)18/h1,3-7,9H,8H2
InChIKeyFKNVOPDAGRKBFS-UHFFFAOYSA-N
XLogP2.64
TPSA82.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.23
LogP ≤ 52.64
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

prop-2-ynyl 5-(2-chloro-5-nitrophenyl)furan-2-carboxylate
CID 95911155
prop-2-ynyl 5-(2-methyl-5-nitrophenyl)furan-2-carboxylate
CID 95911131
prop-2-ynyl 5-(4-methyl-3-nitrophenyl)furan-2-carboxylate
CID 95911136
2-amino-1-[5-(3-nitrophenyl)furan-2-yl]ethanone
CID 170860008
5-(3-nitrophenyl)furan-2-carbothioamide
CID 82118861
prop-2-ynyl 5-(4-methyl-2-nitrophenyl)furan-2-carboxylate
CID 95911137
ethyl 6-(3-nitrophenyl)-4-oxopyran-2-carboxylate
CID 12784909
N-(4-ethylphenyl)-5-(3-nitrophenyl)furan-2-carboxamide
CID 940023
prop-2-ynyl 3-(6-nitro-1,3-benzoxazol-2-yl)benzoate
CID 95911828
N-(2-fluorophenyl)-5-(3-nitrophenyl)furan-2-carboxamide
CID 940584
prop-2-ynyl 2-methoxy-5-nitrobenzoate
CID 51289589
N-[3-[5-(hydroxymethyl)furan-2-yl]phenyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 28670712

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 5-(3-nitrophenyl)furan-2-carboxylate?
The IUPAC name of prop-2-ynyl 5-(3-nitrophenyl)furan-2-carboxylate (CID 95911119) is prop-2-ynyl 5-(3-nitrophenyl)furan-2-carboxylate.
What is the SMILES notation for prop-2-ynyl 5-(3-nitrophenyl)furan-2-carboxylate?
The canonical SMILES for prop-2-ynyl 5-(3-nitrophenyl)furan-2-carboxylate is C#CCOC(=O)c1ccc(-c2cccc([N+](=O)[O-])c2)o1.
What is the InChIKey of prop-2-ynyl 5-(3-nitrophenyl)furan-2-carboxylate?
The InChIKey is FKNVOPDAGRKBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9NO5/c1-2-8-19-14(16)13-7-6-12(20-13)10-4-3-5-11(9-10)15(17)18/h1,3-7,9H,8H2.
What are the key properties of prop-2-ynyl 5-(3-nitrophenyl)furan-2-carboxylate?
prop-2-ynyl 5-(3-nitrophenyl)furan-2-carboxylate has a molecular weight of 271.23 g/mol, XLogP of 2.64, 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-(3-nitrophenyl)furan-2-carboxylate is sourced from PubChem (CID 95911119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).