(Z)-N-(5-bromo-2-cyano-1-benzofuran-3-yl)-2-cyano-3-hydroxybut-2-enamide

C14H8BrN3O3 — CID 54723424

IUPAC(Z)-N-(5-bromo-2-cyano-1-benzofuran-3-yl)-2-cyano-3-hydroxybut-2-enamide
SMILESC/C(O)=C(\C#N)C(=O)Nc1c(C#N)oc2ccc(Br)cc12
InChIInChI=1S/C14H8BrN3O3/c1-7(19)10(5-16)14(20)18-13-9-4-8(15)2-3-11(9)21-12(13)6-17/h2-4,19H,1H3,(H,18,20)/b10-7-
InChIKeySROXEEKIYMEKJD-YFHOEESVSA-N
MW346.14 g/mol
LogP3.36
Rot. Bonds2

About (Z)-N-(5-bromo-2-cyano-1-benzofuran-3-yl)-2-cyano-3-hydroxybut-2-enamide

(Z)-N-(5-bromo-2-cyano-1-benzofuran-3-yl)-2-cyano-3-hydroxybut-2-enamide (PubChem CID 54723424) has the molecular formula C14H8BrN3O3 and a molecular weight of 346.14 g/mol. Its IUPAC name is (Z)-N-(5-bromo-2-cyano-1-benzofuran-3-yl)-2-cyano-3-hydroxybut-2-enamide.

Molecular Properties

Compound Name(Z)-N-(5-bromo-2-cyano-1-benzofuran-3-yl)-2-cyano-3-hydroxybut-2-enamide
PubChem CID54723424
Molecular FormulaC14H8BrN3O3
Molecular Weight346.14 g/mol
Exact Mass344.97
IUPAC Name(Z)-N-(5-bromo-2-cyano-1-benzofuran-3-yl)-2-cyano-3-hydroxybut-2-enamide
SMILESC/C(O)=C(\C#N)C(=O)Nc1c(C#N)oc2ccc(Br)cc12
InChIInChI=1S/C14H8BrN3O3/c1-7(19)10(5-16)14(20)18-13-9-4-8(15)2-3-11(9)21-12(13)6-17/h2-4,19H,1H3,(H,18,20)/b10-7-
InChIKeySROXEEKIYMEKJD-YFHOEESVSA-N
XLogP3.36
TPSA110.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.14
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 (Z)-N-(5-bromo-2-cyano-1-benzofuran-3-yl)-2-cyano-3-hydroxybut-2-enamide?
The IUPAC name of (Z)-N-(5-bromo-2-cyano-1-benzofuran-3-yl)-2-cyano-3-hydroxybut-2-enamide (CID 54723424) is (Z)-N-(5-bromo-2-cyano-1-benzofuran-3-yl)-2-cyano-3-hydroxybut-2-enamide.
What is the SMILES notation for (Z)-N-(5-bromo-2-cyano-1-benzofuran-3-yl)-2-cyano-3-hydroxybut-2-enamide?
The canonical SMILES for (Z)-N-(5-bromo-2-cyano-1-benzofuran-3-yl)-2-cyano-3-hydroxybut-2-enamide is C/C(O)=C(\C#N)C(=O)Nc1c(C#N)oc2ccc(Br)cc12.
What is the InChIKey of (Z)-N-(5-bromo-2-cyano-1-benzofuran-3-yl)-2-cyano-3-hydroxybut-2-enamide?
The InChIKey is SROXEEKIYMEKJD-YFHOEESVSA-N. The full InChI is InChI=1S/C14H8BrN3O3/c1-7(19)10(5-16)14(20)18-13-9-4-8(15)2-3-11(9)21-12(13)6-17/h2-4,19H,1H3,(H,18,20)/b10-7-.
What are the key properties of (Z)-N-(5-bromo-2-cyano-1-benzofuran-3-yl)-2-cyano-3-hydroxybut-2-enamide?
(Z)-N-(5-bromo-2-cyano-1-benzofuran-3-yl)-2-cyano-3-hydroxybut-2-enamide has a molecular weight of 346.14 g/mol, XLogP of 3.36, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(5-bromo-2-cyano-1-benzofuran-3-yl)-2-cyano-3-hydroxybut-2-enamide is sourced from PubChem (CID 54723424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).