(E)-2-cyano-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-N-methylprop-2-enamide

C16H13N3O5 — CID 782469

IUPAC(E)-2-cyano-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-N-methylprop-2-enamide
SMILESCNC(=O)/C(C#N)=C/c1ccc(-c2ccc(OC)cc2[N+](=O)[O-])o1
InChIInChI=1S/C16H13N3O5/c1-18-16(20)10(9-17)7-12-4-6-15(24-12)13-5-3-11(23-2)8-14(13)19(21)22/h3-8H,1-2H3,(H,18,20)/b10-7+
InChIKeySLMFCNJGLSQGKN-JXMROGBWSA-N
MW327.30 g/mol
LogP2.52
Rot. Bonds5

About (E)-2-cyano-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-N-methylprop-2-enamide

(E)-2-cyano-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-N-methylprop-2-enamide (PubChem CID 782469) has the molecular formula C16H13N3O5 and a molecular weight of 327.30 g/mol. Its IUPAC name is (E)-2-cyano-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-N-methylprop-2-enamide
PubChem CID782469
Molecular FormulaC16H13N3O5
Molecular Weight327.30 g/mol
Exact Mass327.09
IUPAC Name(E)-2-cyano-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-N-methylprop-2-enamide
SMILESCNC(=O)/C(C#N)=C/c1ccc(-c2ccc(OC)cc2[N+](=O)[O-])o1
InChIInChI=1S/C16H13N3O5/c1-18-16(20)10(9-17)7-12-4-6-15(24-12)13-5-3-11(23-2)8-14(13)19(21)22/h3-8H,1-2H3,(H,18,20)/b10-7+
InChIKeySLMFCNJGLSQGKN-JXMROGBWSA-N
XLogP2.52
TPSA118.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.30
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

(Z)-2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide
CID 718081
(Z)-2-Cyano-3-[5-(2-nitro-phenyl)-furan-2-yl]-N-(2-piperidin-1-yl-ethyl)-acrylamide
CID 1899562
(2E)-2-cyano-N-methyl-3-[5-(2-nitrophenyl)(2-furyl)]prop-2-enamide
CID 782463
2-cyano-N-(2-methoxyethyl)-3-[5-(4-methoxy-2-nitrophenyl)-2-furyl]acrylamide
CID 2274646
(5Z)-4-methyl-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile
CID 5884223
2-Cyano-3-(5-(2-nitrophenyl)furan-2-yl)acrylamide
CID 718078
5-(4-Ethoxy-2-nitrophenyl)furan-2-carbaldehyde
CID 802913
5-{[5-(4-Methoxy-2-nitrophenyl)furan-2-YL]methylidene}-1,3-diazinane-2,4,6-trione
CID 1208669
(5Z)-5-{[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene}-2-thioxo-1,3-thiazolidin-4-one
CID 2262763
4-{2-[5-(4-methoxy-2-nitrophenyl)-2-furyl]vinyl}-6-(trifluoromethyl)-2(1H)-pyrimidinone
CID 5339256
5-(4-Methoxy-2-nitrophenyl)-2-furaldehyde
CID 781638
5-[[5-(4-Methoxy-2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1921422

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-N-methylprop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-N-methylprop-2-enamide (CID 782469) is (E)-2-cyano-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-N-methylprop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-N-methylprop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-N-methylprop-2-enamide is CNC(=O)/C(C#N)=C/c1ccc(-c2ccc(OC)cc2[N+](=O)[O-])o1.
What is the InChIKey of (E)-2-cyano-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-N-methylprop-2-enamide?
The InChIKey is SLMFCNJGLSQGKN-JXMROGBWSA-N. The full InChI is InChI=1S/C16H13N3O5/c1-18-16(20)10(9-17)7-12-4-6-15(24-12)13-5-3-11(23-2)8-14(13)19(21)22/h3-8H,1-2H3,(H,18,20)/b10-7+.
What are the key properties of (E)-2-cyano-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-N-methylprop-2-enamide?
(E)-2-cyano-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-N-methylprop-2-enamide has a molecular weight of 327.30 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-N-methylprop-2-enamide is sourced from PubChem (CID 782469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).