(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyanoprop-2-enamide

C11H9BrN2O3 — CID 709958

IUPAC(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyanoprop-2-enamide
SMILESCOc1cc(/C=C(\C#N)C(N)=O)cc(Br)c1O
InChIInChI=1S/C11H9BrN2O3/c1-17-9-4-6(3-8(12)10(9)15)2-7(5-13)11(14)16/h2-4,15H,1H3,(H2,14,16)/b7-2+
InChIKeyQRGSSWYQKGUUQU-FARCUNLSSA-N
MW297.11 g/mol
LogP1.56
Rot. Bonds3

About (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyanoprop-2-enamide

(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyanoprop-2-enamide (PubChem CID 709958) has the molecular formula C11H9BrN2O3 and a molecular weight of 297.11 g/mol. Its IUPAC name is (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyanoprop-2-enamide
PubChem CID709958
Molecular FormulaC11H9BrN2O3
Molecular Weight297.11 g/mol
Exact Mass295.98
IUPAC Name(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyanoprop-2-enamide
SMILESCOc1cc(/C=C(\C#N)C(N)=O)cc(Br)c1O
InChIInChI=1S/C11H9BrN2O3/c1-17-9-4-6(3-8(12)10(9)15)2-7(5-13)11(14)16/h2-4,15H,1H3,(H2,14,16)/b7-2+
InChIKeyQRGSSWYQKGUUQU-FARCUNLSSA-N
XLogP1.56
TPSA96.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.11
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyanoprop-2-enamide?
The IUPAC name of (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyanoprop-2-enamide (CID 709958) is (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyanoprop-2-enamide?
The canonical SMILES for (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyanoprop-2-enamide is COc1cc(/C=C(\C#N)C(N)=O)cc(Br)c1O.
What is the InChIKey of (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyanoprop-2-enamide?
The InChIKey is QRGSSWYQKGUUQU-FARCUNLSSA-N. The full InChI is InChI=1S/C11H9BrN2O3/c1-17-9-4-6(3-8(12)10(9)15)2-7(5-13)11(14)16/h2-4,15H,1H3,(H2,14,16)/b7-2+.
What are the key properties of (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyanoprop-2-enamide?
(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyanoprop-2-enamide has a molecular weight of 297.11 g/mol, XLogP of 1.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 709958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).