N-[(3Z)-5-chlorohexa-1,3,5-trien-2-yl]propanimidoyl bromide

C9H11BrClN — CID 91155857

IUPACN-[(3Z)-5-chlorohexa-1,3,5-trien-2-yl]propanimidoyl bromide
SMILESC=C(Cl)/C=C\C(=C)/N=C(\Br)CC
InChIInChI=1S/C9H11BrClN/c1-4-9(10)12-8(3)6-5-7(2)11/h5-6H,2-4H2,1H3/b6-5-,12-9-
InChIKeyROLDIESCWXICDH-ZGCJARKRSA-N
MW248.55 g/mol
LogP4.01
Rot. Bonds4

About N-[(3Z)-5-chlorohexa-1,3,5-trien-2-yl]propanimidoyl bromide

N-[(3Z)-5-chlorohexa-1,3,5-trien-2-yl]propanimidoyl bromide (PubChem CID 91155857) has the molecular formula C9H11BrClN and a molecular weight of 248.55 g/mol. Its IUPAC name is N-[(3Z)-5-chlorohexa-1,3,5-trien-2-yl]propanimidoyl bromide.

Molecular Properties

Compound NameN-[(3Z)-5-chlorohexa-1,3,5-trien-2-yl]propanimidoyl bromide
PubChem CID91155857
Molecular FormulaC9H11BrClN
Molecular Weight248.55 g/mol
Exact Mass246.98
IUPAC NameN-[(3Z)-5-chlorohexa-1,3,5-trien-2-yl]propanimidoyl bromide
SMILESC=C(Cl)/C=C\C(=C)/N=C(\Br)CC
InChIInChI=1S/C9H11BrClN/c1-4-9(10)12-8(3)6-5-7(2)11/h5-6H,2-4H2,1H3/b6-5-,12-9-
InChIKeyROLDIESCWXICDH-ZGCJARKRSA-N
XLogP4.01
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.55
LogP ≤ 54.01
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'}

Analyze N-[(3Z)-5-chlorohexa-1,3,5-trien-2-yl]propanimidoyl bromide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3Z)-5-chlorohexa-1,3,5-trien-2-yl]propanimidoyl bromide?
The IUPAC name of N-[(3Z)-5-chlorohexa-1,3,5-trien-2-yl]propanimidoyl bromide (CID 91155857) is N-[(3Z)-5-chlorohexa-1,3,5-trien-2-yl]propanimidoyl bromide.
What is the SMILES notation for N-[(3Z)-5-chlorohexa-1,3,5-trien-2-yl]propanimidoyl bromide?
The canonical SMILES for N-[(3Z)-5-chlorohexa-1,3,5-trien-2-yl]propanimidoyl bromide is C=C(Cl)/C=C\C(=C)/N=C(\Br)CC.
What is the InChIKey of N-[(3Z)-5-chlorohexa-1,3,5-trien-2-yl]propanimidoyl bromide?
The InChIKey is ROLDIESCWXICDH-ZGCJARKRSA-N. The full InChI is InChI=1S/C9H11BrClN/c1-4-9(10)12-8(3)6-5-7(2)11/h5-6H,2-4H2,1H3/b6-5-,12-9-.
What are the key properties of N-[(3Z)-5-chlorohexa-1,3,5-trien-2-yl]propanimidoyl bromide?
N-[(3Z)-5-chlorohexa-1,3,5-trien-2-yl]propanimidoyl bromide has a molecular weight of 248.55 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3Z)-5-chlorohexa-1,3,5-trien-2-yl]propanimidoyl bromide is sourced from PubChem (CID 91155857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).