N-[(1Z)-3-bromo-1-(methylideneamino)buta-1,3-dienyl]prop-2-enamide

C8H9BrN2O — CID 169108486

IUPACN-[(1Z)-3-bromo-1-(methylideneamino)buta-1,3-dienyl]prop-2-enamide
SMILESC=CC(=O)N/C(=C/C(=C)Br)N=C
InChIInChI=1S/C8H9BrN2O/c1-4-8(12)11-7(10-3)5-6(2)9/h4-5H,1-3H2,(H,11,12)/b7-5+
InChIKeyVWAWAJAWRWZREO-FNORWQNLSA-N
MW229.08 g/mol
LogP1.74
Rot. Bonds4

About N-[(1Z)-3-bromo-1-(methylideneamino)buta-1,3-dienyl]prop-2-enamide

N-[(1Z)-3-bromo-1-(methylideneamino)buta-1,3-dienyl]prop-2-enamide (PubChem CID 169108486) has the molecular formula C8H9BrN2O and a molecular weight of 229.08 g/mol. Its IUPAC name is N-[(1Z)-3-bromo-1-(methylideneamino)buta-1,3-dienyl]prop-2-enamide.

Molecular Properties

Compound NameN-[(1Z)-3-bromo-1-(methylideneamino)buta-1,3-dienyl]prop-2-enamide
PubChem CID169108486
Molecular FormulaC8H9BrN2O
Molecular Weight229.08 g/mol
Exact Mass227.99
IUPAC NameN-[(1Z)-3-bromo-1-(methylideneamino)buta-1,3-dienyl]prop-2-enamide
SMILESC=CC(=O)N/C(=C/C(=C)Br)N=C
InChIInChI=1S/C8H9BrN2O/c1-4-8(12)11-7(10-3)5-6(2)9/h4-5H,1-3H2,(H,11,12)/b7-5+
InChIKeyVWAWAJAWRWZREO-FNORWQNLSA-N
XLogP1.74
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.08
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze N-[(1Z)-3-bromo-1-(methylideneamino)buta-1,3-dienyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-(prop-2-enoylamino)prop-2-enehydrazide
CID 19028369
N-(4-ethenylhexa-1,3,5-trien-3-yl)prop-2-enamide
CID 162528154
N-[(3E,5E)-5-hydroxy-2-methylhepta-1,3,5-trien-3-yl]prop-2-enamide
CID 145306776
N-prop-2-enoylbuta-2,3-dienamide
CID 87127669
CID 173161904
CID 173161904
2-bromo-4-methylhexa-1,3,5-triene
CID 91031136
2,4-dimethylidenepentanediamide;N-[2-(prop-2-enoylamino)ethyl]prop-2-enamide
CID 139534058
ethene;N-(hydroxymethyl)prop-2-enamide
CID 88605914
potassium (3E)-5-bromohexa-1,3,5-trien-3-olate
CID 144769155
N-(sulfanylmethyl)prop-2-enamide
CID 21197466
N-[4-(prop-2-enoylamino)butyl]prop-2-enamide
CID 11542941
N-hydroxyprop-2-enamide;hydrochloride
CID 87262131

Frequently Asked Questions

What is the IUPAC name of N-[(1Z)-3-bromo-1-(methylideneamino)buta-1,3-dienyl]prop-2-enamide?
The IUPAC name of N-[(1Z)-3-bromo-1-(methylideneamino)buta-1,3-dienyl]prop-2-enamide (CID 169108486) is N-[(1Z)-3-bromo-1-(methylideneamino)buta-1,3-dienyl]prop-2-enamide.
What is the SMILES notation for N-[(1Z)-3-bromo-1-(methylideneamino)buta-1,3-dienyl]prop-2-enamide?
The canonical SMILES for N-[(1Z)-3-bromo-1-(methylideneamino)buta-1,3-dienyl]prop-2-enamide is C=CC(=O)N/C(=C/C(=C)Br)N=C.
What is the InChIKey of N-[(1Z)-3-bromo-1-(methylideneamino)buta-1,3-dienyl]prop-2-enamide?
The InChIKey is VWAWAJAWRWZREO-FNORWQNLSA-N. The full InChI is InChI=1S/C8H9BrN2O/c1-4-8(12)11-7(10-3)5-6(2)9/h4-5H,1-3H2,(H,11,12)/b7-5+.
What are the key properties of N-[(1Z)-3-bromo-1-(methylideneamino)buta-1,3-dienyl]prop-2-enamide?
N-[(1Z)-3-bromo-1-(methylideneamino)buta-1,3-dienyl]prop-2-enamide has a molecular weight of 229.08 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z)-3-bromo-1-(methylideneamino)buta-1,3-dienyl]prop-2-enamide is sourced from PubChem (CID 169108486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).