[(Z)-[amino-(4-bromophenyl)methylidene]amino] 2,4-dimethoxybenzoate

C16H15BrN2O4 — CID 17380483

IUPAC[(Z)-[amino-(4-bromophenyl)methylidene]amino] 2,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)O/N=C(\N)c2ccc(Br)cc2)c(OC)c1
InChIInChI=1S/C16H15BrN2O4/c1-21-12-7-8-13(14(9-12)22-2)16(20)23-19-15(18)10-3-5-11(17)6-4-10/h3-9H,1-2H3,(H2,18,19)
InChIKeyXEBBTAFLSXJMHL-UHFFFAOYSA-N
MW379.21 g/mol
LogP2.94
Rot. Bonds5

About [(Z)-[amino-(4-bromophenyl)methylidene]amino] 2,4-dimethoxybenzoate

[(Z)-[amino-(4-bromophenyl)methylidene]amino] 2,4-dimethoxybenzoate (PubChem CID 17380483) has the molecular formula C16H15BrN2O4 and a molecular weight of 379.21 g/mol. Its IUPAC name is [(Z)-[amino-(4-bromophenyl)methylidene]amino] 2,4-dimethoxybenzoate.

Molecular Properties

Compound Name[(Z)-[amino-(4-bromophenyl)methylidene]amino] 2,4-dimethoxybenzoate
PubChem CID17380483
Molecular FormulaC16H15BrN2O4
Molecular Weight379.21 g/mol
Exact Mass378.02
IUPAC Name[(Z)-[amino-(4-bromophenyl)methylidene]amino] 2,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)O/N=C(\N)c2ccc(Br)cc2)c(OC)c1
InChIInChI=1S/C16H15BrN2O4/c1-21-12-7-8-13(14(9-12)22-2)16(20)23-19-15(18)10-3-5-11(17)6-4-10/h3-9H,1-2H3,(H2,18,19)
InChIKeyXEBBTAFLSXJMHL-UHFFFAOYSA-N
XLogP2.94
TPSA83.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.21
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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

[[amino-(4-methoxyphenyl)methylidene]amino] 2,4-dimethoxybenzoate
CID 3296382
[(Z)-[amino-(4-methoxyphenyl)methylidene]amino] 2,4,5-trimethoxybenzoate
CID 46500526
(4-bromophenyl) 2,4-dimethoxybenzoate
CID 47098117
[(Z)-[amino-(4-methoxyphenyl)methylidene]amino] 2,4-dichlorobenzoate
CID 5349145
[[amino-(4-bromophenyl)methylidene]amino] 2-(4-methoxyphenyl)acetate
CID 2911615
[[amino-(3,4-dimethoxyphenyl)methylidene]amino] 2-(4-bromophenoxy)acetate
CID 2885626
[(Z)-[amino-(4-bromophenyl)methylidene]amino] 4-methylbenzoate
CID 5344837
[[amino(phenyl)methylidene]amino] 4-methoxybenzoate
CID 2841874
(2-amino-4-bromophenyl)-(2,4-dimethoxyphenyl)methanone
CID 116591704
(2-bromo-4-methoxyphenyl)-(4-bromophenyl)methanone
CID 60786107
[[amino-(4-methoxyphenyl)methylidene]amino] 3-fluorobenzoate
CID 2876742
[(Z)-[amino-(4-methoxyphenyl)methylidene]amino] 4-iodobenzoate
CID 5349115

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-(4-bromophenyl)methylidene]amino] 2,4-dimethoxybenzoate?
The IUPAC name of [(Z)-[amino-(4-bromophenyl)methylidene]amino] 2,4-dimethoxybenzoate (CID 17380483) is [(Z)-[amino-(4-bromophenyl)methylidene]amino] 2,4-dimethoxybenzoate.
What is the SMILES notation for [(Z)-[amino-(4-bromophenyl)methylidene]amino] 2,4-dimethoxybenzoate?
The canonical SMILES for [(Z)-[amino-(4-bromophenyl)methylidene]amino] 2,4-dimethoxybenzoate is COc1ccc(C(=O)O/N=C(\N)c2ccc(Br)cc2)c(OC)c1.
What is the InChIKey of [(Z)-[amino-(4-bromophenyl)methylidene]amino] 2,4-dimethoxybenzoate?
The InChIKey is XEBBTAFLSXJMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O4/c1-21-12-7-8-13(14(9-12)22-2)16(20)23-19-15(18)10-3-5-11(17)6-4-10/h3-9H,1-2H3,(H2,18,19).
What are the key properties of [(Z)-[amino-(4-bromophenyl)methylidene]amino] 2,4-dimethoxybenzoate?
[(Z)-[amino-(4-bromophenyl)methylidene]amino] 2,4-dimethoxybenzoate has a molecular weight of 379.21 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino-(4-bromophenyl)methylidene]amino] 2,4-dimethoxybenzoate is sourced from PubChem (CID 17380483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).