(4-nitrophenyl) (E)-3-(furan-2-yl)prop-2-enoate

C13H9NO5 — CID 7005052

IUPAC(4-nitrophenyl) (E)-3-(furan-2-yl)prop-2-enoate
SMILESO=C(/C=C/c1ccco1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H9NO5/c15-13(8-7-11-2-1-9-18-11)19-12-5-3-10(4-6-12)14(16)17/h1-9H/b8-7+
InChIKeyCXGBYYINAFCQKX-BQYQJAHWSA-N
MW259.22 g/mol
LogP2.81
Rot. Bonds4

About (4-nitrophenyl) (E)-3-(furan-2-yl)prop-2-enoate

(4-nitrophenyl) (E)-3-(furan-2-yl)prop-2-enoate (PubChem CID 7005052) has the molecular formula C13H9NO5 and a molecular weight of 259.22 g/mol. Its IUPAC name is (4-nitrophenyl) (E)-3-(furan-2-yl)prop-2-enoate.

Molecular Properties

Compound Name(4-nitrophenyl) (E)-3-(furan-2-yl)prop-2-enoate
PubChem CID7005052
Molecular FormulaC13H9NO5
Molecular Weight259.22 g/mol
Exact Mass259.05
IUPAC Name(4-nitrophenyl) (E)-3-(furan-2-yl)prop-2-enoate
SMILESO=C(/C=C/c1ccco1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H9NO5/c15-13(8-7-11-2-1-9-18-11)19-12-5-3-10(4-6-12)14(16)17/h1-9H/b8-7+
InChIKeyCXGBYYINAFCQKX-BQYQJAHWSA-N
XLogP2.81
TPSA82.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.22
LogP ≤ 52.81
H-Bond Donors ≤ 50
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-[2-(4-nitrophenyl)ethenyl]furan
CID 54150881
[4-(4-fluorobenzoyl)phenyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 7931115
phenyl (E)-3-(4-nitrophenyl)prop-2-enoate
CID 8765455
(4-nitrophenyl) (Z)-4-amino-4-oxobut-2-enoate
CID 67832238
(4-carbamimidoylphenyl) (E)-3-(furan-2-yl)prop-2-enoate
CID 21272949
(4-nitrophenyl) (E)-3-(3-methylphenyl)prop-2-enoate
CID 43000272
(E)-3-(furan-2-yl)-N-[4-(4-nitrophenyl)sulfonylphenyl]prop-2-enamide
CID 8922508
(4-nitrophenyl) (E)-3-(3-fluorophenyl)prop-2-enoate
CID 8764606
(4-nitrophenyl) (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 43013492
(4-cyanophenyl) (E)-3-(4-nitrophenyl)prop-2-enoate
CID 8765921
(2-formylphenyl) 3-(furan-2-yl)prop-2-enoate
CID 888865
[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 6164649

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) (E)-3-(furan-2-yl)prop-2-enoate?
The IUPAC name of (4-nitrophenyl) (E)-3-(furan-2-yl)prop-2-enoate (CID 7005052) is (4-nitrophenyl) (E)-3-(furan-2-yl)prop-2-enoate.
What is the SMILES notation for (4-nitrophenyl) (E)-3-(furan-2-yl)prop-2-enoate?
The canonical SMILES for (4-nitrophenyl) (E)-3-(furan-2-yl)prop-2-enoate is O=C(/C=C/c1ccco1)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl) (E)-3-(furan-2-yl)prop-2-enoate?
The InChIKey is CXGBYYINAFCQKX-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H9NO5/c15-13(8-7-11-2-1-9-18-11)19-12-5-3-10(4-6-12)14(16)17/h1-9H/b8-7+.
What are the key properties of (4-nitrophenyl) (E)-3-(furan-2-yl)prop-2-enoate?
(4-nitrophenyl) (E)-3-(furan-2-yl)prop-2-enoate has a molecular weight of 259.22 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) (E)-3-(furan-2-yl)prop-2-enoate is sourced from PubChem (CID 7005052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).