(Z)-N-(5-bromo-2-pyridinyl)-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enamide

C12H10BrN3O2 — CID 54685511

IUPAC(Z)-N-(5-bromo-2-pyridinyl)-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enamide
SMILESN#C/C(C(=O)Nc1ccc(Br)cn1)=C(/O)C1CC1
InChIInChI=1S/C12H10BrN3O2/c13-8-3-4-10(15-6-8)16-12(18)9(5-14)11(17)7-1-2-7/h3-4,6-7,17H,1-2H2,(H,15,16,18)/b11-9-
InChIKeyXJGRCOKNYUHRIO-LUAWRHEFSA-N
MW308.13 g/mol
LogP2.53
Rot. Bonds3

About (Z)-N-(5-bromo-2-pyridinyl)-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enamide

(Z)-N-(5-bromo-2-pyridinyl)-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enamide (PubChem CID 54685511) has the molecular formula C12H10BrN3O2 and a molecular weight of 308.13 g/mol. Its IUPAC name is (Z)-N-(5-bromo-2-pyridinyl)-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(5-bromo-2-pyridinyl)-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enamide
PubChem CID54685511
Molecular FormulaC12H10BrN3O2
Molecular Weight308.13 g/mol
Exact Mass307.00
IUPAC Name(Z)-N-(5-bromo-2-pyridinyl)-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enamide
SMILESN#C/C(C(=O)Nc1ccc(Br)cn1)=C(/O)C1CC1
InChIInChI=1S/C12H10BrN3O2/c13-8-3-4-10(15-6-8)16-12(18)9(5-14)11(17)7-1-2-7/h3-4,6-7,17H,1-2H2,(H,15,16,18)/b11-9-
InChIKeyXJGRCOKNYUHRIO-LUAWRHEFSA-N
XLogP2.53
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.13
LogP ≤ 52.53
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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Frequently Asked Questions

What is the IUPAC name of (Z)-N-(5-bromo-2-pyridinyl)-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enamide?
The IUPAC name of (Z)-N-(5-bromo-2-pyridinyl)-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enamide (CID 54685511) is (Z)-N-(5-bromo-2-pyridinyl)-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enamide.
What is the SMILES notation for (Z)-N-(5-bromo-2-pyridinyl)-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enamide?
The canonical SMILES for (Z)-N-(5-bromo-2-pyridinyl)-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enamide is N#C/C(C(=O)Nc1ccc(Br)cn1)=C(/O)C1CC1.
What is the InChIKey of (Z)-N-(5-bromo-2-pyridinyl)-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enamide?
The InChIKey is XJGRCOKNYUHRIO-LUAWRHEFSA-N. The full InChI is InChI=1S/C12H10BrN3O2/c13-8-3-4-10(15-6-8)16-12(18)9(5-14)11(17)7-1-2-7/h3-4,6-7,17H,1-2H2,(H,15,16,18)/b11-9-.
What are the key properties of (Z)-N-(5-bromo-2-pyridinyl)-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enamide?
(Z)-N-(5-bromo-2-pyridinyl)-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enamide has a molecular weight of 308.13 g/mol, XLogP of 2.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(5-bromo-2-pyridinyl)-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enamide is sourced from PubChem (CID 54685511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).