(E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide

C14H15N3O5 — CID 5281081

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IUPAC(E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide
SMILESCCN(CC)C(=O)/C(C#N)=C/c1cc(O)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3/b10-5+
InChIKeyJRURYQJSLYLRLN-BJMVGYQFSA-N
MW305.29 g/mol
LogP1.78
Rot. Bonds5

About (E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide

(E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide (PubChem CID 5281081) has the molecular formula C14H15N3O5 and a molecular weight of 305.29 g/mol. Its IUPAC name is (E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide
PubChem CID5281081
Molecular FormulaC14H15N3O5
Molecular Weight305.29 g/mol
Exact Mass305.10
IUPAC Name(E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide
SMILESCCN(CC)C(=O)/C(C#N)=C/c1cc(O)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3/b10-5+
InChIKeyJRURYQJSLYLRLN-BJMVGYQFSA-N
XLogP1.78
TPSA127.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

Nitecapone
CID 5464105
Benzonitrile, 3,4-dihydroxy-5-nitro-
CID 5748958
Entacapone acid
CID 23189849
3-(3,4-Dihydroxy-5-nitrophenyl)-2-(piperidin-1-ylcarbonyl)prop-2-ennitrile, (2E)-
CID 44592489
(Z)-Entacapone
CID 21864625
AG 1288
CID 3856780
(E)-3-(3,4-dihydroxy-5-nitrophenyl)-2-(1,3-oxazinane-3-carbonyl)prop-2-enenitrile
CID 134463701
3-(3,4-Dihydroxy-5-nitrophenyl)prop-2-enoic acid
CID 21459105
4-(3,4-Dihydroxy-5-nitro-phenyl)-3-methyl-but-3-en-2-one
CID 18990348
Ethyl (2E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enoate
CID 44380432
2-Cyano-3-(3,4-dihydroxy-5-nitro-phenyl)-N,N-dimethyl-acrylamide
CID 44380641
(E)-N-benzyl-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enamide
CID 86275191

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide (CID 5281081) is (E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide is CCN(CC)C(=O)/C(C#N)=C/c1cc(O)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of (E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide?
The InChIKey is JRURYQJSLYLRLN-BJMVGYQFSA-N. The full InChI is InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3/b10-5+.
What are the key properties of (E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide?
(E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide has a molecular weight of 305.29 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide is sourced from PubChem (CID 5281081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).