N-[(3Z)-penta-1,3-dien-2-yl]ethanimidoyl bromide

C7H10BrN — CID 123516668

IUPACN-[(3Z)-penta-1,3-dien-2-yl]ethanimidoyl bromide
SMILESC=C(/C=C\C)/N=C(\C)Br
InChIInChI=1S/C7H10BrN/c1-4-5-6(2)9-7(3)8/h4-5H,2H2,1,3H3/b5-4-,9-7+
InChIKeyVYSPNDRWDXULBQ-XEQCUQEESA-N
MW188.07 g/mol
LogP2.89
Rot. Bonds2

About N-[(3Z)-penta-1,3-dien-2-yl]ethanimidoyl bromide

N-[(3Z)-penta-1,3-dien-2-yl]ethanimidoyl bromide (PubChem CID 123516668) has the molecular formula C7H10BrN and a molecular weight of 188.07 g/mol. Its IUPAC name is N-[(3Z)-penta-1,3-dien-2-yl]ethanimidoyl bromide.

Molecular Properties

Compound NameN-[(3Z)-penta-1,3-dien-2-yl]ethanimidoyl bromide
PubChem CID123516668
Molecular FormulaC7H10BrN
Molecular Weight188.07 g/mol
Exact Mass187.00
IUPAC NameN-[(3Z)-penta-1,3-dien-2-yl]ethanimidoyl bromide
SMILESC=C(/C=C\C)/N=C(\C)Br
InChIInChI=1S/C7H10BrN/c1-4-5-6(2)9-7(3)8/h4-5H,2H2,1,3H3/b5-4-,9-7+
InChIKeyVYSPNDRWDXULBQ-XEQCUQEESA-N
XLogP2.89
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.07
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3Z)-penta-1,3-dien-2-yl]ethanimidoyl bromide?
The IUPAC name of N-[(3Z)-penta-1,3-dien-2-yl]ethanimidoyl bromide (CID 123516668) is N-[(3Z)-penta-1,3-dien-2-yl]ethanimidoyl bromide.
What is the SMILES notation for N-[(3Z)-penta-1,3-dien-2-yl]ethanimidoyl bromide?
The canonical SMILES for N-[(3Z)-penta-1,3-dien-2-yl]ethanimidoyl bromide is C=C(/C=C\C)/N=C(\C)Br.
What is the InChIKey of N-[(3Z)-penta-1,3-dien-2-yl]ethanimidoyl bromide?
The InChIKey is VYSPNDRWDXULBQ-XEQCUQEESA-N. The full InChI is InChI=1S/C7H10BrN/c1-4-5-6(2)9-7(3)8/h4-5H,2H2,1,3H3/b5-4-,9-7+.
What are the key properties of N-[(3Z)-penta-1,3-dien-2-yl]ethanimidoyl bromide?
N-[(3Z)-penta-1,3-dien-2-yl]ethanimidoyl bromide has a molecular weight of 188.07 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3Z)-penta-1,3-dien-2-yl]ethanimidoyl bromide is sourced from PubChem (CID 123516668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).