(2E,4E)-2-cyano-5-(5-nitrofuran-2-yl)penta-2,4-dienoic acid

C10H6N2O5 — CID 19772703

IUPAC(2E,4E)-2-cyano-5-(5-nitrofuran-2-yl)penta-2,4-dienoic acid
SMILESN#C/C(=C\C=C\c1ccc([N+](=O)[O-])o1)C(=O)O
InChIInChI=1S/C10H6N2O5/c11-6-7(10(13)14)2-1-3-8-4-5-9(17-8)12(15)16/h1-5H,(H,13,14)/b3-1+,7-2+
InChIKeyIBRPCAHKADQCBU-VMTUFMADSA-N
MW234.17 g/mol
LogP1.74
Rot. Bonds4

About (2E,4E)-2-cyano-5-(5-nitrofuran-2-yl)penta-2,4-dienoic acid

(2E,4E)-2-cyano-5-(5-nitrofuran-2-yl)penta-2,4-dienoic acid (PubChem CID 19772703) has the molecular formula C10H6N2O5 and a molecular weight of 234.17 g/mol. Its IUPAC name is (2E,4E)-2-cyano-5-(5-nitrofuran-2-yl)penta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-2-cyano-5-(5-nitrofuran-2-yl)penta-2,4-dienoic acid
PubChem CID19772703
Molecular FormulaC10H6N2O5
Molecular Weight234.17 g/mol
Exact Mass234.03
IUPAC Name(2E,4E)-2-cyano-5-(5-nitrofuran-2-yl)penta-2,4-dienoic acid
SMILESN#C/C(=C\C=C\c1ccc([N+](=O)[O-])o1)C(=O)O
InChIInChI=1S/C10H6N2O5/c11-6-7(10(13)14)2-1-3-8-4-5-9(17-8)12(15)16/h1-5H,(H,13,14)/b3-1+,7-2+
InChIKeyIBRPCAHKADQCBU-VMTUFMADSA-N
XLogP1.74
TPSA117.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.17
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'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': 'polyene', 'substructure': 'N/A'}

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Related Compounds

3-(5-nitrofuran-2-yl)prop-2-enoate
CID 3423261
2-nitro-5-[(Z)-2-nitroethenyl]furan
CID 23273708
2-[(E)-2-chloroethenyl]-5-nitrofuran
CID 127261425
2-[(Z)-2-bromoethenyl]-5-nitrofuran
CID 6081936
propyl 2-cyano-3-(5-nitrofuran-2-yl)prop-2-enoate
CID 70542733
4-[(E)-2-(5-nitrofuran-2-yl)ethenyl]benzoic acid
CID 6440938
(Z)-N-[4-(cyanomethyl)phenyl]-3-(5-nitrofuran-2-yl)prop-2-enamide
CID 22299025
N-[(Z)-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]amino]benzamide
CID 6146777
2-methyl-5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]furan
CID 91873040
N'-[(E)-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]amino]oxamide
CID 23424395
5-nitro-N-[(E)-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]amino]furan-2-carboxamide
CID 23424385
(Z)-2-cyano-N-naphthalen-2-yl-3-(5-nitrofuran-2-yl)prop-2-enamide
CID 21209388

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-2-cyano-5-(5-nitrofuran-2-yl)penta-2,4-dienoic acid?
The IUPAC name of (2E,4E)-2-cyano-5-(5-nitrofuran-2-yl)penta-2,4-dienoic acid (CID 19772703) is (2E,4E)-2-cyano-5-(5-nitrofuran-2-yl)penta-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-2-cyano-5-(5-nitrofuran-2-yl)penta-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-2-cyano-5-(5-nitrofuran-2-yl)penta-2,4-dienoic acid is N#C/C(=C\C=C\c1ccc([N+](=O)[O-])o1)C(=O)O.
What is the InChIKey of (2E,4E)-2-cyano-5-(5-nitrofuran-2-yl)penta-2,4-dienoic acid?
The InChIKey is IBRPCAHKADQCBU-VMTUFMADSA-N. The full InChI is InChI=1S/C10H6N2O5/c11-6-7(10(13)14)2-1-3-8-4-5-9(17-8)12(15)16/h1-5H,(H,13,14)/b3-1+,7-2+.
What are the key properties of (2E,4E)-2-cyano-5-(5-nitrofuran-2-yl)penta-2,4-dienoic acid?
(2E,4E)-2-cyano-5-(5-nitrofuran-2-yl)penta-2,4-dienoic acid has a molecular weight of 234.17 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-2-cyano-5-(5-nitrofuran-2-yl)penta-2,4-dienoic acid is sourced from PubChem (CID 19772703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).