(E)-3-[5-(4-nitrophenoxy)furan-2-yl]prop-2-enoic acid

C13H9NO6 — CID 102537214

IUPAC(E)-3-[5-(4-nitrophenoxy)furan-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(Oc2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C13H9NO6/c15-12(16)7-5-11-6-8-13(20-11)19-10-3-1-9(2-4-10)14(17)18/h1-8H,(H,15,16)/b7-5+
InChIKeySINFUYQMEMQHDW-FNORWQNLSA-N
MW275.22 g/mol
LogP3.08
Rot. Bonds5

About (E)-3-[5-(4-nitrophenoxy)furan-2-yl]prop-2-enoic acid

(E)-3-[5-(4-nitrophenoxy)furan-2-yl]prop-2-enoic acid (PubChem CID 102537214) has the molecular formula C13H9NO6 and a molecular weight of 275.22 g/mol. Its IUPAC name is (E)-3-[5-(4-nitrophenoxy)furan-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-(4-nitrophenoxy)furan-2-yl]prop-2-enoic acid
PubChem CID102537214
Molecular FormulaC13H9NO6
Molecular Weight275.22 g/mol
Exact Mass275.04
IUPAC Name(E)-3-[5-(4-nitrophenoxy)furan-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(Oc2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C13H9NO6/c15-12(16)7-5-11-6-8-13(20-11)19-10-3-1-9(2-4-10)14(17)18/h1-8H,(H,15,16)/b7-5+
InChIKeySINFUYQMEMQHDW-FNORWQNLSA-N
XLogP3.08
TPSA102.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.22
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-(4-nitrophenoxy)furan-2-carbaldehyde
CID 3590045
(E)-3-(5-methoxyfuran-2-yl)prop-2-enoic acid
CID 130334856
(E)-3-[5-(4-chloro-3-methylphenoxy)furan-2-yl]prop-2-enoic acid
CID 102537215
3-(5-nitro-1-benzofuran-2-yl)prop-2-enoic acid
CID 53396381
3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]prop-2-enoic acid
CID 53395882
(E)-1-(4-methoxyphenyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-en-1-one
CID 5340118
(E)-3-(4-nitrophenyl)prop-2-enoic acid;piperazine
CID 54606193
(4-nitrophenyl) (E)-3-(furan-2-yl)prop-2-enoate
CID 7005052
3-(4-nitrophenyl)-N-[4-[4-[3-(4-nitrophenyl)prop-2-enoylamino]phenoxy]phenyl]prop-2-enamide
CID 5115471
(E)-1-(4-fluorophenyl)-3-[5-[(4-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19551135
[4-[4-(4-nitrobenzoyl)phenoxy]phenyl]-(4-nitrophenyl)methanone
CID 14344371
3-(5-nitrofuran-2-yl)prop-2-enoate
CID 3423261

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(4-nitrophenoxy)furan-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-(4-nitrophenoxy)furan-2-yl]prop-2-enoic acid (CID 102537214) is (E)-3-[5-(4-nitrophenoxy)furan-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-(4-nitrophenoxy)furan-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-(4-nitrophenoxy)furan-2-yl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(Oc2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of (E)-3-[5-(4-nitrophenoxy)furan-2-yl]prop-2-enoic acid?
The InChIKey is SINFUYQMEMQHDW-FNORWQNLSA-N. The full InChI is InChI=1S/C13H9NO6/c15-12(16)7-5-11-6-8-13(20-11)19-10-3-1-9(2-4-10)14(17)18/h1-8H,(H,15,16)/b7-5+.
What are the key properties of (E)-3-[5-(4-nitrophenoxy)furan-2-yl]prop-2-enoic acid?
(E)-3-[5-(4-nitrophenoxy)furan-2-yl]prop-2-enoic acid has a molecular weight of 275.22 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(4-nitrophenoxy)furan-2-yl]prop-2-enoic acid is sourced from PubChem (CID 102537214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).