[(Z)-[amino(phenyl)methylidene]amino] 3-bromobenzoate

C14H11BrN2O2 — CID 5332729

IUPAC[(Z)-[amino(phenyl)methylidene]amino] 3-bromobenzoate
SMILESN/C(=N\OC(=O)c1cccc(Br)c1)c1ccccc1
InChIInChI=1S/C14H11BrN2O2/c15-12-8-4-7-11(9-12)14(18)19-17-13(16)10-5-2-1-3-6-10/h1-9H,(H2,16,17)
InChIKeyUDFFTDNEEOMUIJ-UHFFFAOYSA-N
MW319.16 g/mol
LogP2.93
Rot. Bonds3

About [(Z)-[amino(phenyl)methylidene]amino] 3-bromobenzoate

[(Z)-[amino(phenyl)methylidene]amino] 3-bromobenzoate (PubChem CID 5332729) has the molecular formula C14H11BrN2O2 and a molecular weight of 319.16 g/mol. Its IUPAC name is [(Z)-[amino(phenyl)methylidene]amino] 3-bromobenzoate.

Molecular Properties

Compound Name[(Z)-[amino(phenyl)methylidene]amino] 3-bromobenzoate
PubChem CID5332729
Molecular FormulaC14H11BrN2O2
Molecular Weight319.16 g/mol
Exact Mass318.00
IUPAC Name[(Z)-[amino(phenyl)methylidene]amino] 3-bromobenzoate
SMILESN/C(=N\OC(=O)c1cccc(Br)c1)c1ccccc1
InChIInChI=1S/C14H11BrN2O2/c15-12-8-4-7-11(9-12)14(18)19-17-13(16)10-5-2-1-3-6-10/h1-9H,(H2,16,17)
InChIKeyUDFFTDNEEOMUIJ-UHFFFAOYSA-N
XLogP2.93
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.16
LogP ≤ 52.93
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

[(E)-[amino(phenyl)methylidene]amino] benzoate
CID 6149734
[(Z)-[amino(phenyl)methylidene]amino] 3-[(3-bromophenoxy)methyl]benzoate
CID 19289983
[[amino-[4-(N'-benzoyloxycarbamimidoyl)phenyl]methylidene]amino] benzoate
CID 58767880
[[amino-(3-bromophenyl)methylidene]amino] 3,5-dimethoxybenzoate
CID 4618760
[(Z)-[amino-(4-bromophenyl)methylidene]amino] 3-fluorobenzoate
CID 5344873
[[amino-(3-bromophenyl)methylidene]amino] 1,3-benzodioxole-5-carboxylate
CID 2977043
[[amino(phenyl)methylidene]amino] 3,4-dimethoxybenzoate
CID 2213299
[(Z)-[amino-(3-methylphenyl)methylidene]amino] benzoate
CID 5348857
[[amino-(3-bromophenyl)methylidene]amino] 2-(4-phenylphenyl)acetate
CID 3909201
[(E)-[amino(phenyl)methylidene]amino] 3,5-dimethoxybenzoate
CID 40528949
[[amino-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]amino] 3-bromobenzoate
CID 3640287
[(E)-1-pyridin-4-ylethylideneamino] 3-bromobenzoate
CID 7774465

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino(phenyl)methylidene]amino] 3-bromobenzoate?
The IUPAC name of [(Z)-[amino(phenyl)methylidene]amino] 3-bromobenzoate (CID 5332729) is [(Z)-[amino(phenyl)methylidene]amino] 3-bromobenzoate.
What is the SMILES notation for [(Z)-[amino(phenyl)methylidene]amino] 3-bromobenzoate?
The canonical SMILES for [(Z)-[amino(phenyl)methylidene]amino] 3-bromobenzoate is N/C(=N\OC(=O)c1cccc(Br)c1)c1ccccc1.
What is the InChIKey of [(Z)-[amino(phenyl)methylidene]amino] 3-bromobenzoate?
The InChIKey is UDFFTDNEEOMUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2O2/c15-12-8-4-7-11(9-12)14(18)19-17-13(16)10-5-2-1-3-6-10/h1-9H,(H2,16,17).
What are the key properties of [(Z)-[amino(phenyl)methylidene]amino] 3-bromobenzoate?
[(Z)-[amino(phenyl)methylidene]amino] 3-bromobenzoate has a molecular weight of 319.16 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino(phenyl)methylidene]amino] 3-bromobenzoate is sourced from PubChem (CID 5332729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).