methyl (2Z)-3-bromo-2-(1-chloroethenylimino)but-3-enoate

C7H7BrClNO2 — CID 177204976

IUPACmethyl (2Z)-3-bromo-2-(1-chloroethenylimino)but-3-enoate
SMILESC=C(Cl)/N=C(\C(=C)Br)C(=O)OC
InChIInChI=1S/C7H7BrClNO2/c1-4(8)6(7(11)12-3)10-5(2)9/h1-2H2,3H3/b10-6+
InChIKeyXTKFYNWSDSXTQT-UXBLZVDNSA-N
MW252.49 g/mol
LogP2.22
Rot. Bonds3

About methyl (2Z)-3-bromo-2-(1-chloroethenylimino)but-3-enoate

methyl (2Z)-3-bromo-2-(1-chloroethenylimino)but-3-enoate (PubChem CID 177204976) has the molecular formula C7H7BrClNO2 and a molecular weight of 252.49 g/mol. Its IUPAC name is methyl (2Z)-3-bromo-2-(1-chloroethenylimino)but-3-enoate.

Molecular Properties

Compound Namemethyl (2Z)-3-bromo-2-(1-chloroethenylimino)but-3-enoate
PubChem CID177204976
Molecular FormulaC7H7BrClNO2
Molecular Weight252.49 g/mol
Exact Mass250.93
IUPAC Namemethyl (2Z)-3-bromo-2-(1-chloroethenylimino)but-3-enoate
SMILESC=C(Cl)/N=C(\C(=C)Br)C(=O)OC
InChIInChI=1S/C7H7BrClNO2/c1-4(8)6(7(11)12-3)10-5(2)9/h1-2H2,3H3/b10-6+
InChIKeyXTKFYNWSDSXTQT-UXBLZVDNSA-N
XLogP2.22
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.49
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-3-bromo-2-(1-chloroethenylimino)but-3-enoate?
The IUPAC name of methyl (2Z)-3-bromo-2-(1-chloroethenylimino)but-3-enoate (CID 177204976) is methyl (2Z)-3-bromo-2-(1-chloroethenylimino)but-3-enoate.
What is the SMILES notation for methyl (2Z)-3-bromo-2-(1-chloroethenylimino)but-3-enoate?
The canonical SMILES for methyl (2Z)-3-bromo-2-(1-chloroethenylimino)but-3-enoate is C=C(Cl)/N=C(\C(=C)Br)C(=O)OC.
What is the InChIKey of methyl (2Z)-3-bromo-2-(1-chloroethenylimino)but-3-enoate?
The InChIKey is XTKFYNWSDSXTQT-UXBLZVDNSA-N. The full InChI is InChI=1S/C7H7BrClNO2/c1-4(8)6(7(11)12-3)10-5(2)9/h1-2H2,3H3/b10-6+.
What are the key properties of methyl (2Z)-3-bromo-2-(1-chloroethenylimino)but-3-enoate?
methyl (2Z)-3-bromo-2-(1-chloroethenylimino)but-3-enoate has a molecular weight of 252.49 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-3-bromo-2-(1-chloroethenylimino)but-3-enoate is sourced from PubChem (CID 177204976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).