[(E)-1-(4-bromophenyl)ethylideneamino] 2-chlorobenzoate

C15H11BrClNO2 — CID 44521940

IUPAC[(E)-1-(4-bromophenyl)ethylideneamino] 2-chlorobenzoate
SMILESC/C(=N\OC(=O)c1ccccc1Cl)c1ccc(Br)cc1
InChIInChI=1S/C15H11BrClNO2/c1-10(11-6-8-12(16)9-7-11)18-20-15(19)13-4-2-3-5-14(13)17/h2-9H,1H3/b18-10+
InChIKeyYYLCAPKWMAQHQY-VCHYOVAHSA-N
MW352.62 g/mol
LogP4.68
Rot. Bonds3

About [(E)-1-(4-bromophenyl)ethylideneamino] 2-chlorobenzoate

[(E)-1-(4-bromophenyl)ethylideneamino] 2-chlorobenzoate (PubChem CID 44521940) has the molecular formula C15H11BrClNO2 and a molecular weight of 352.62 g/mol. Its IUPAC name is [(E)-1-(4-bromophenyl)ethylideneamino] 2-chlorobenzoate.

Molecular Properties

Compound Name[(E)-1-(4-bromophenyl)ethylideneamino] 2-chlorobenzoate
PubChem CID44521940
Molecular FormulaC15H11BrClNO2
Molecular Weight352.62 g/mol
Exact Mass350.97
IUPAC Name[(E)-1-(4-bromophenyl)ethylideneamino] 2-chlorobenzoate
SMILESC/C(=N\OC(=O)c1ccccc1Cl)c1ccc(Br)cc1
InChIInChI=1S/C15H11BrClNO2/c1-10(11-6-8-12(16)9-7-11)18-20-15(19)13-4-2-3-5-14(13)17/h2-9H,1H3/b18-10+
InChIKeyYYLCAPKWMAQHQY-VCHYOVAHSA-N
XLogP4.68
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.62
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-1-(4-bromophenyl)ethylideneamino] 2-chlorobenzoate?
The IUPAC name of [(E)-1-(4-bromophenyl)ethylideneamino] 2-chlorobenzoate (CID 44521940) is [(E)-1-(4-bromophenyl)ethylideneamino] 2-chlorobenzoate.
What is the SMILES notation for [(E)-1-(4-bromophenyl)ethylideneamino] 2-chlorobenzoate?
The canonical SMILES for [(E)-1-(4-bromophenyl)ethylideneamino] 2-chlorobenzoate is C/C(=N\OC(=O)c1ccccc1Cl)c1ccc(Br)cc1.
What is the InChIKey of [(E)-1-(4-bromophenyl)ethylideneamino] 2-chlorobenzoate?
The InChIKey is YYLCAPKWMAQHQY-VCHYOVAHSA-N. The full InChI is InChI=1S/C15H11BrClNO2/c1-10(11-6-8-12(16)9-7-11)18-20-15(19)13-4-2-3-5-14(13)17/h2-9H,1H3/b18-10+.
What are the key properties of [(E)-1-(4-bromophenyl)ethylideneamino] 2-chlorobenzoate?
[(E)-1-(4-bromophenyl)ethylideneamino] 2-chlorobenzoate has a molecular weight of 352.62 g/mol, XLogP of 4.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-(4-bromophenyl)ethylideneamino] 2-chlorobenzoate is sourced from PubChem (CID 44521940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).