[[amino-(3-methylphenyl)methylidene]amino] 2-bromobenzoate

C15H13BrN2O2 — CID 2890192

IUPAC[[amino-(3-methylphenyl)methylidene]amino] 2-bromobenzoate
SMILESCc1cccc(C(N)=NOC(=O)c2ccccc2Br)c1
InChIInChI=1S/C15H13BrN2O2/c1-10-5-4-6-11(9-10)14(17)18-20-15(19)12-7-2-3-8-13(12)16/h2-9H,1H3,(H2,17,18)
InChIKeyYWZDFZMKMFEXOQ-UHFFFAOYSA-N
MW333.19 g/mol
LogP3.23
Rot. Bonds3

About [[amino-(3-methylphenyl)methylidene]amino] 2-bromobenzoate

[[amino-(3-methylphenyl)methylidene]amino] 2-bromobenzoate (PubChem CID 2890192) has the molecular formula C15H13BrN2O2 and a molecular weight of 333.19 g/mol. Its IUPAC name is [[amino-(3-methylphenyl)methylidene]amino] 2-bromobenzoate.

Molecular Properties

Compound Name[[amino-(3-methylphenyl)methylidene]amino] 2-bromobenzoate
PubChem CID2890192
Molecular FormulaC15H13BrN2O2
Molecular Weight333.19 g/mol
Exact Mass332.02
IUPAC Name[[amino-(3-methylphenyl)methylidene]amino] 2-bromobenzoate
SMILESCc1cccc(C(N)=NOC(=O)c2ccccc2Br)c1
InChIInChI=1S/C15H13BrN2O2/c1-10-5-4-6-11(9-10)14(17)18-20-15(19)12-7-2-3-8-13(12)16/h2-9H,1H3,(H2,17,18)
InChIKeyYWZDFZMKMFEXOQ-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

[(Z)-[amino-(3-methylphenyl)methylidene]amino] benzoate
CID 5348857
[[amino-(3-nitrophenyl)methylidene]amino] 2-bromobenzoate
CID 2841936
[amino-(3-methylphenyl)methylidene]-(2-bromobenzoyl)oxyazanium
CID 4090301
[[amino-(3-methylphenyl)methylidene]amino] 2,6-dimethoxybenzoate
CID 2961106
[[amino-(3-methylphenyl)methylidene]amino] 2-phenylquinoline-4-carboxylate
CID 2296835
[[amino(phenyl)methylidene]amino] 2,5-dimethylbenzoate
CID 2952842
[[amino-(3-methylphenyl)methylidene]amino] N-phenylcarbamate
CID 71329912
[(E)-[amino-(3-methylphenyl)methylidene]amino] (2S)-2-phenoxypropanoate
CID 28922582
[[amino-(3-methylphenyl)methylidene]amino] 3-phenylpropanoate
CID 2888204
[(E)-[amino-(3-methylphenyl)methylidene]amino] 2-(4-methylphenyl)acetate
CID 6297695
[(Z)-[amino(phenyl)methylidene]amino] 3-bromobenzoate
CID 5332729
(2E)-2-amino-2-(3-methylbenzoyl)oxyiminoacetic acid
CID 87481243

Frequently Asked Questions

What is the IUPAC name of [[amino-(3-methylphenyl)methylidene]amino] 2-bromobenzoate?
The IUPAC name of [[amino-(3-methylphenyl)methylidene]amino] 2-bromobenzoate (CID 2890192) is [[amino-(3-methylphenyl)methylidene]amino] 2-bromobenzoate.
What is the SMILES notation for [[amino-(3-methylphenyl)methylidene]amino] 2-bromobenzoate?
The canonical SMILES for [[amino-(3-methylphenyl)methylidene]amino] 2-bromobenzoate is Cc1cccc(C(N)=NOC(=O)c2ccccc2Br)c1.
What is the InChIKey of [[amino-(3-methylphenyl)methylidene]amino] 2-bromobenzoate?
The InChIKey is YWZDFZMKMFEXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O2/c1-10-5-4-6-11(9-10)14(17)18-20-15(19)12-7-2-3-8-13(12)16/h2-9H,1H3,(H2,17,18).
What are the key properties of [[amino-(3-methylphenyl)methylidene]amino] 2-bromobenzoate?
[[amino-(3-methylphenyl)methylidene]amino] 2-bromobenzoate 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 [[amino-(3-methylphenyl)methylidene]amino] 2-bromobenzoate is sourced from PubChem (CID 2890192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).