[(Z)-1-(3,4-dichlorophenyl)ethylideneamino] 2-bromobenzoate

C15H10BrCl2NO2 — CID 6084821

IUPAC[(Z)-1-(3,4-dichlorophenyl)ethylideneamino] 2-bromobenzoate
SMILESC/C(=N/OC(=O)c1ccccc1Br)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H10BrCl2NO2/c1-9(10-6-7-13(17)14(18)8-10)19-21-15(20)11-4-2-3-5-12(11)16/h2-8H,1H3/b19-9-
InChIKeyZSHVBVNJRWBZEV-OCKHKDLRSA-N
MW387.06 g/mol
LogP5.34
Rot. Bonds3

About [(Z)-1-(3,4-dichlorophenyl)ethylideneamino] 2-bromobenzoate

[(Z)-1-(3,4-dichlorophenyl)ethylideneamino] 2-bromobenzoate (PubChem CID 6084821) has the molecular formula C15H10BrCl2NO2 and a molecular weight of 387.06 g/mol. Its IUPAC name is [(Z)-1-(3,4-dichlorophenyl)ethylideneamino] 2-bromobenzoate.

Molecular Properties

Compound Name[(Z)-1-(3,4-dichlorophenyl)ethylideneamino] 2-bromobenzoate
PubChem CID6084821
Molecular FormulaC15H10BrCl2NO2
Molecular Weight387.06 g/mol
Exact Mass384.93
IUPAC Name[(Z)-1-(3,4-dichlorophenyl)ethylideneamino] 2-bromobenzoate
SMILESC/C(=N/OC(=O)c1ccccc1Br)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H10BrCl2NO2/c1-9(10-6-7-13(17)14(18)8-10)19-21-15(20)11-4-2-3-5-12(11)16/h2-8H,1H3/b19-9-
InChIKeyZSHVBVNJRWBZEV-OCKHKDLRSA-N
XLogP5.34
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.06
LogP ≤ 55.34
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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Related Compounds

[(E)-1-pyridin-4-ylethylideneamino] 2-bromobenzoate
CID 17365757
[(E)-1-(3,4-dichlorophenyl)ethylideneamino] acetate
CID 138968191
(3,4-dichlorophenyl) 2-bromobenzoate
CID 532491
(E)-1-(3,4-dichlorophenyl)-N-methoxyethanimine
CID 52540048
(3,4-dichlorophenyl)methyl 2-bromobenzoate
CID 4771233
[[amino-(3-methylphenyl)methylidene]amino] 2-bromobenzoate
CID 2890192
(2-bromobenzoyl) 2-chlorobenzoate
CID 88812522
[(E)-1-(2-hydroxyphenyl)ethylideneamino] 4-chlorobenzoate
CID 135520583
(2-bromophenyl)-(3-chloro-4-methylphenyl)methanone
CID 24723106
1-(3,4-dichlorophenyl)-N-[1-(3,4-dichlorophenyl)ethylideneamino]ethanimine
CID 2827019
[(E)-1-naphthalen-2-ylethylideneamino] benzoate
CID 18602824
[(Z)-[4-[(3,4-dichlorophenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-bromobenzoate
CID 6198273

Frequently Asked Questions

What is the IUPAC name of [(Z)-1-(3,4-dichlorophenyl)ethylideneamino] 2-bromobenzoate?
The IUPAC name of [(Z)-1-(3,4-dichlorophenyl)ethylideneamino] 2-bromobenzoate (CID 6084821) is [(Z)-1-(3,4-dichlorophenyl)ethylideneamino] 2-bromobenzoate.
What is the SMILES notation for [(Z)-1-(3,4-dichlorophenyl)ethylideneamino] 2-bromobenzoate?
The canonical SMILES for [(Z)-1-(3,4-dichlorophenyl)ethylideneamino] 2-bromobenzoate is C/C(=N/OC(=O)c1ccccc1Br)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [(Z)-1-(3,4-dichlorophenyl)ethylideneamino] 2-bromobenzoate?
The InChIKey is ZSHVBVNJRWBZEV-OCKHKDLRSA-N. The full InChI is InChI=1S/C15H10BrCl2NO2/c1-9(10-6-7-13(17)14(18)8-10)19-21-15(20)11-4-2-3-5-12(11)16/h2-8H,1H3/b19-9-.
What are the key properties of [(Z)-1-(3,4-dichlorophenyl)ethylideneamino] 2-bromobenzoate?
[(Z)-1-(3,4-dichlorophenyl)ethylideneamino] 2-bromobenzoate has a molecular weight of 387.06 g/mol, XLogP of 5.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-(3,4-dichlorophenyl)ethylideneamino] 2-bromobenzoate is sourced from PubChem (CID 6084821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).