N-(5-bromo-2-pyridinyl)-2-cyano-3-hydroxybut-2-enamide

C10H8BrN3O2 — CID 67767763

IUPACN-(5-bromo-2-pyridinyl)-2-cyano-3-hydroxybut-2-enamide
SMILESCC(O)=C(C#N)C(=O)Nc1ccc(Br)cn1
InChIInChI=1S/C10H8BrN3O2/c1-6(15)8(4-12)10(16)14-9-3-2-7(11)5-13-9/h2-3,5,15H,1H3,(H,13,14,16)
InChIKeyNUPWCMUDZBAYEO-UHFFFAOYSA-N
MW282.10 g/mol
LogP2.14
Rot. Bonds2

About N-(5-bromo-2-pyridinyl)-2-cyano-3-hydroxybut-2-enamide

N-(5-bromo-2-pyridinyl)-2-cyano-3-hydroxybut-2-enamide (PubChem CID 67767763) has the molecular formula C10H8BrN3O2 and a molecular weight of 282.10 g/mol. Its IUPAC name is N-(5-bromo-2-pyridinyl)-2-cyano-3-hydroxybut-2-enamide.

Molecular Properties

Compound NameN-(5-bromo-2-pyridinyl)-2-cyano-3-hydroxybut-2-enamide
PubChem CID67767763
Molecular FormulaC10H8BrN3O2
Molecular Weight282.10 g/mol
Exact Mass280.98
IUPAC NameN-(5-bromo-2-pyridinyl)-2-cyano-3-hydroxybut-2-enamide
SMILESCC(O)=C(C#N)C(=O)Nc1ccc(Br)cn1
InChIInChI=1S/C10H8BrN3O2/c1-6(15)8(4-12)10(16)14-9-3-2-7(11)5-13-9/h2-3,5,15H,1H3,(H,13,14,16)
InChIKeyNUPWCMUDZBAYEO-UHFFFAOYSA-N
XLogP2.14
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.10
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-pyridinyl)-2-cyano-3-hydroxybut-2-enamide?
The IUPAC name of N-(5-bromo-2-pyridinyl)-2-cyano-3-hydroxybut-2-enamide (CID 67767763) is N-(5-bromo-2-pyridinyl)-2-cyano-3-hydroxybut-2-enamide.
What is the SMILES notation for N-(5-bromo-2-pyridinyl)-2-cyano-3-hydroxybut-2-enamide?
The canonical SMILES for N-(5-bromo-2-pyridinyl)-2-cyano-3-hydroxybut-2-enamide is CC(O)=C(C#N)C(=O)Nc1ccc(Br)cn1.
What is the InChIKey of N-(5-bromo-2-pyridinyl)-2-cyano-3-hydroxybut-2-enamide?
The InChIKey is NUPWCMUDZBAYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrN3O2/c1-6(15)8(4-12)10(16)14-9-3-2-7(11)5-13-9/h2-3,5,15H,1H3,(H,13,14,16).
What are the key properties of N-(5-bromo-2-pyridinyl)-2-cyano-3-hydroxybut-2-enamide?
N-(5-bromo-2-pyridinyl)-2-cyano-3-hydroxybut-2-enamide has a molecular weight of 282.10 g/mol, XLogP of 2.14, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-pyridinyl)-2-cyano-3-hydroxybut-2-enamide is sourced from PubChem (CID 67767763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).