[(Z)-1-(4-methylphenyl)ethylideneamino] 2-bromobenzoate

C16H14BrNO2 — CID 5396252

IUPAC[(Z)-1-(4-methylphenyl)ethylideneamino] 2-bromobenzoate
SMILESC/C(=N/OC(=O)c1ccccc1Br)c1ccc(C)cc1
InChIInChI=1S/C16H14BrNO2/c1-11-7-9-13(10-8-11)12(2)18-20-16(19)14-5-3-4-6-15(14)17/h3-10H,1-2H3/b18-12-
InChIKeyDZXHCQWXNXWLCK-PDGQHHTCSA-N
MW332.20 g/mol
LogP4.34
Rot. Bonds3

About [(Z)-1-(4-methylphenyl)ethylideneamino] 2-bromobenzoate

[(Z)-1-(4-methylphenyl)ethylideneamino] 2-bromobenzoate (PubChem CID 5396252) has the molecular formula C16H14BrNO2 and a molecular weight of 332.20 g/mol. Its IUPAC name is [(Z)-1-(4-methylphenyl)ethylideneamino] 2-bromobenzoate.

Molecular Properties

Compound Name[(Z)-1-(4-methylphenyl)ethylideneamino] 2-bromobenzoate
PubChem CID5396252
Molecular FormulaC16H14BrNO2
Molecular Weight332.20 g/mol
Exact Mass331.02
IUPAC Name[(Z)-1-(4-methylphenyl)ethylideneamino] 2-bromobenzoate
SMILESC/C(=N/OC(=O)c1ccccc1Br)c1ccc(C)cc1
InChIInChI=1S/C16H14BrNO2/c1-11-7-9-13(10-8-11)12(2)18-20-16(19)14-5-3-4-6-15(14)17/h3-10H,1-2H3/b18-12-
InChIKeyDZXHCQWXNXWLCK-PDGQHHTCSA-N
XLogP4.34
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.20
LogP ≤ 54.34
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

[(Z)-[1-(4-bromophenyl)-1-oxopropan-2-ylidene]amino] 4-methylbenzoate
CID 5879493
(Propan-2-ylideneamino) 4-phenylbenzoate
CID 702521
(4-fluorophenyl)({[(1Z)-1-(4-methylphenyl)ethylidene]amino}oxy)methanone
CID 5396251
1-(4-methylphenyl)ethanone O-(4-bromobenzoyl)oxime
CID 5396247
4-bromobenzaldehyde O-(3-methylbenzoyl)oxime
CID 6875534
Acetophenone o-benzoyloxime
CID 5900887
2-methylbenzo-1,4-quinone 4-[O-(4-bromobenzoyl)oxime]
CID 5547929
2,6-dimethylbenzo-1,4-quinone 1-[O-(2-bromobenzoyl)oxime]
CID 776174
benzo-1,4-quinone O-(2-bromobenzoyl)oxime
CID 776473
4-(((4-Bromobenzoyl)oxy)imino)cyclohexa-2,5-dienone
CID 710742
(Cyclopentylideneamino) 4-bromobenzoate
CID 730438
[(1Z,4Z)-4-[(2-Bromobenzoyloxy)imino]cyclohexa-2,5-dien-1-ylidene]amino 4-methylbenzoate
CID 5120579

Frequently Asked Questions

What is the IUPAC name of [(Z)-1-(4-methylphenyl)ethylideneamino] 2-bromobenzoate?
The IUPAC name of [(Z)-1-(4-methylphenyl)ethylideneamino] 2-bromobenzoate (CID 5396252) is [(Z)-1-(4-methylphenyl)ethylideneamino] 2-bromobenzoate.
What is the SMILES notation for [(Z)-1-(4-methylphenyl)ethylideneamino] 2-bromobenzoate?
The canonical SMILES for [(Z)-1-(4-methylphenyl)ethylideneamino] 2-bromobenzoate is C/C(=N/OC(=O)c1ccccc1Br)c1ccc(C)cc1.
What is the InChIKey of [(Z)-1-(4-methylphenyl)ethylideneamino] 2-bromobenzoate?
The InChIKey is DZXHCQWXNXWLCK-PDGQHHTCSA-N. The full InChI is InChI=1S/C16H14BrNO2/c1-11-7-9-13(10-8-11)12(2)18-20-16(19)14-5-3-4-6-15(14)17/h3-10H,1-2H3/b18-12-.
What are the key properties of [(Z)-1-(4-methylphenyl)ethylideneamino] 2-bromobenzoate?
[(Z)-1-(4-methylphenyl)ethylideneamino] 2-bromobenzoate has a molecular weight of 332.20 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-(4-methylphenyl)ethylideneamino] 2-bromobenzoate is sourced from PubChem (CID 5396252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).