(E)-2-cyano-N-[(3,4-dichlorophenyl)methyl]-3-(furan-2-yl)prop-2-enamide

C15H10Cl2N2O2 — CID 71508275

IUPAC(E)-2-cyano-N-[(3,4-dichlorophenyl)methyl]-3-(furan-2-yl)prop-2-enamide
SMILESN#C/C(=C\c1ccco1)C(=O)NCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H10Cl2N2O2/c16-13-4-3-10(6-14(13)17)9-19-15(20)11(8-18)7-12-2-1-5-21-12/h1-7H,9H2,(H,19,20)/b11-7+
InChIKeyYBMYYBYDDNPUAR-YRNVUSSQSA-N
MW321.16 g/mol
LogP3.81
Rot. Bonds4

About (E)-2-cyano-N-[(3,4-dichlorophenyl)methyl]-3-(furan-2-yl)prop-2-enamide

(E)-2-cyano-N-[(3,4-dichlorophenyl)methyl]-3-(furan-2-yl)prop-2-enamide (PubChem CID 71508275) has the molecular formula C15H10Cl2N2O2 and a molecular weight of 321.16 g/mol. Its IUPAC name is (E)-2-cyano-N-[(3,4-dichlorophenyl)methyl]-3-(furan-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-[(3,4-dichlorophenyl)methyl]-3-(furan-2-yl)prop-2-enamide
PubChem CID71508275
Molecular FormulaC15H10Cl2N2O2
Molecular Weight321.16 g/mol
Exact Mass320.01
IUPAC Name(E)-2-cyano-N-[(3,4-dichlorophenyl)methyl]-3-(furan-2-yl)prop-2-enamide
SMILESN#C/C(=C\c1ccco1)C(=O)NCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H10Cl2N2O2/c16-13-4-3-10(6-14(13)17)9-19-15(20)11(8-18)7-12-2-1-5-21-12/h1-7H,9H2,(H,19,20)/b11-7+
InChIKeyYBMYYBYDDNPUAR-YRNVUSSQSA-N
XLogP3.81
TPSA66.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.16
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-[(3,4-dichlorophenyl)methyl]-3-(furan-2-yl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-[(3,4-dichlorophenyl)methyl]-3-(furan-2-yl)prop-2-enamide (CID 71508275) is (E)-2-cyano-N-[(3,4-dichlorophenyl)methyl]-3-(furan-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-[(3,4-dichlorophenyl)methyl]-3-(furan-2-yl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-[(3,4-dichlorophenyl)methyl]-3-(furan-2-yl)prop-2-enamide is N#C/C(=C\c1ccco1)C(=O)NCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of (E)-2-cyano-N-[(3,4-dichlorophenyl)methyl]-3-(furan-2-yl)prop-2-enamide?
The InChIKey is YBMYYBYDDNPUAR-YRNVUSSQSA-N. The full InChI is InChI=1S/C15H10Cl2N2O2/c16-13-4-3-10(6-14(13)17)9-19-15(20)11(8-18)7-12-2-1-5-21-12/h1-7H,9H2,(H,19,20)/b11-7+.
What are the key properties of (E)-2-cyano-N-[(3,4-dichlorophenyl)methyl]-3-(furan-2-yl)prop-2-enamide?
(E)-2-cyano-N-[(3,4-dichlorophenyl)methyl]-3-(furan-2-yl)prop-2-enamide has a molecular weight of 321.16 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-[(3,4-dichlorophenyl)methyl]-3-(furan-2-yl)prop-2-enamide is sourced from PubChem (CID 71508275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).