(E)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enamide

C15H11N3O4 — CID 800289

IUPAC(E)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enamide
SMILESCc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C(\C#N)C(N)=O)o1
InChIInChI=1S/C15H11N3O4/c1-9-2-3-11(18(20)21)7-13(9)14-5-4-12(22-14)6-10(8-16)15(17)19/h2-7H,1H3,(H2,17,19)/b10-6+
InChIKeyDZAKGCORYFAQBX-UXBLZVDNSA-N
MW297.27 g/mol
LogP2.56
Rot. Bonds4

About (E)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enamide

(E)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enamide (PubChem CID 800289) has the molecular formula C15H11N3O4 and a molecular weight of 297.27 g/mol. Its IUPAC name is (E)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enamide
PubChem CID800289
Molecular FormulaC15H11N3O4
Molecular Weight297.27 g/mol
Exact Mass297.07
IUPAC Name(E)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enamide
SMILESCc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C(\C#N)C(N)=O)o1
InChIInChI=1S/C15H11N3O4/c1-9-2-3-11(18(20)21)7-13(9)14-5-4-12(22-14)6-10(8-16)15(17)19/h2-7H,1H3,(H2,17,19)/b10-6+
InChIKeyDZAKGCORYFAQBX-UXBLZVDNSA-N
XLogP2.56
TPSA123.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 52.56
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'}

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Related Compounds

ethyl (E)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enoate
CID 800286
2-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]propanedinitrile
CID 800283
(Z)-2-cyano-3-[5-(2-methoxy-5-nitrophenyl)furan-2-yl]prop-2-enamide
CID 874049
(Z)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enamide
CID 799260
(Z)-2-cyano-3-[5-(4-methyl-3-nitrophenyl)furan-2-yl]prop-2-enamide
CID 874044
(E)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-N-(3-methylphenyl)prop-2-enamide
CID 1354810
(E)-N-benzyl-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enamide
CID 6529815
(E)-2-cyano-3-[5-(3,5-dinitrophenyl)furan-2-yl]prop-2-enamide
CID 94844730
(E)-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21374787
(Z)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 170918692
2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 171333507
(Z)-N-(3-bromophenyl)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enamide
CID 18530827

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enamide (CID 800289) is (E)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enamide is Cc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C(\C#N)C(N)=O)o1.
What is the InChIKey of (E)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enamide?
The InChIKey is DZAKGCORYFAQBX-UXBLZVDNSA-N. The full InChI is InChI=1S/C15H11N3O4/c1-9-2-3-11(18(20)21)7-13(9)14-5-4-12(22-14)6-10(8-16)15(17)19/h2-7H,1H3,(H2,17,19)/b10-6+.
What are the key properties of (E)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enamide?
(E)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enamide has a molecular weight of 297.27 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 800289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).