[(Z)-[amino-(4-bromophenyl)methylidene]amino] 4-methylbenzoate

C15H13BrN2O2 — CID 5344837

IUPAC[(Z)-[amino-(4-bromophenyl)methylidene]amino] 4-methylbenzoate
SMILESCc1ccc(C(=O)O/N=C(\N)c2ccc(Br)cc2)cc1
InChIInChI=1S/C15H13BrN2O2/c1-10-2-4-12(5-3-10)15(19)20-18-14(17)11-6-8-13(16)9-7-11/h2-9H,1H3,(H2,17,18)
InChIKeyUISPMHKDFGTWKI-UHFFFAOYSA-N
MW333.19 g/mol
LogP3.23
Rot. Bonds3

About [(Z)-[amino-(4-bromophenyl)methylidene]amino] 4-methylbenzoate

[(Z)-[amino-(4-bromophenyl)methylidene]amino] 4-methylbenzoate (PubChem CID 5344837) has the molecular formula C15H13BrN2O2 and a molecular weight of 333.19 g/mol. Its IUPAC name is [(Z)-[amino-(4-bromophenyl)methylidene]amino] 4-methylbenzoate.

Molecular Properties

Compound Name[(Z)-[amino-(4-bromophenyl)methylidene]amino] 4-methylbenzoate
PubChem CID5344837
Molecular FormulaC15H13BrN2O2
Molecular Weight333.19 g/mol
Exact Mass332.02
IUPAC Name[(Z)-[amino-(4-bromophenyl)methylidene]amino] 4-methylbenzoate
SMILESCc1ccc(C(=O)O/N=C(\N)c2ccc(Br)cc2)cc1
InChIInChI=1S/C15H13BrN2O2/c1-10-2-4-12(5-3-10)15(19)20-18-14(17)11-6-8-13(16)9-7-11/h2-9H,1H3,(H2,17,18)
InChIKeyUISPMHKDFGTWKI-UHFFFAOYSA-N
XLogP3.23
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.19
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-bromophenyl)methylidene]amino] 4-chlorobenzoate
CID 2869302
[(E)-[amino-(4-chlorophenyl)methylidene]amino] 4-methylbenzoate
CID 5372333
[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 4-bromobenzoate
CID 19298217
[(E)-[amino-(4-methylphenyl)methylidene]amino] acetate
CID 11401281
(propan-2-ylideneamino) 4-bromobenzoate
CID 708182
(4-bromobenzoyl) 4-methylbenzenecarboperoxoate
CID 163445430
[[amino-[4-(N'-benzoyloxycarbamimidoyl)phenyl]methylidene]amino] benzoate
CID 58767880
[(Z)-[amino-(4-bromophenyl)methylidene]amino] 3-fluorobenzoate
CID 5344873
[[amino-(2-chlorophenyl)methylidene]amino] 4-methylbenzoate
CID 2876644
[(E)-[amino(phenyl)methylidene]amino] benzoate
CID 6149734
[(Z)-[amino-(4-methylphenyl)methylidene]amino] 2-iodobenzoate
CID 5349014
[(E)-1-aminopropan-2-ylideneamino] 4-methylbenzoate
CID 58684261

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-(4-bromophenyl)methylidene]amino] 4-methylbenzoate?
The IUPAC name of [(Z)-[amino-(4-bromophenyl)methylidene]amino] 4-methylbenzoate (CID 5344837) is [(Z)-[amino-(4-bromophenyl)methylidene]amino] 4-methylbenzoate.
What is the SMILES notation for [(Z)-[amino-(4-bromophenyl)methylidene]amino] 4-methylbenzoate?
The canonical SMILES for [(Z)-[amino-(4-bromophenyl)methylidene]amino] 4-methylbenzoate is Cc1ccc(C(=O)O/N=C(\N)c2ccc(Br)cc2)cc1.
What is the InChIKey of [(Z)-[amino-(4-bromophenyl)methylidene]amino] 4-methylbenzoate?
The InChIKey is UISPMHKDFGTWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O2/c1-10-2-4-12(5-3-10)15(19)20-18-14(17)11-6-8-13(16)9-7-11/h2-9H,1H3,(H2,17,18).
What are the key properties of [(Z)-[amino-(4-bromophenyl)methylidene]amino] 4-methylbenzoate?
[(Z)-[amino-(4-bromophenyl)methylidene]amino] 4-methylbenzoate has a molecular weight of 333.19 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino-(4-bromophenyl)methylidene]amino] 4-methylbenzoate is sourced from PubChem (CID 5344837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).