[amino-(3-methylphenyl)methylidene]-(2-bromobenzoyl)oxyazanium

C15H14BrN2O2+ — CID 4090301

IUPAC[amino-(3-methylphenyl)methylidene]-(2-bromobenzoyl)oxyazanium
SMILESCc1cccc(C(N)=[NH+]OC(=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)/p+1
InChIKeyYWZDFZMKMFEXOQ-UHFFFAOYSA-O
MW334.19 g/mol
LogP1.32
Rot. Bonds3

About [amino-(3-methylphenyl)methylidene]-(2-bromobenzoyl)oxyazanium

[amino-(3-methylphenyl)methylidene]-(2-bromobenzoyl)oxyazanium (PubChem CID 4090301) has the molecular formula C15H14BrN2O2+ and a molecular weight of 334.19 g/mol. Its IUPAC name is [amino-(3-methylphenyl)methylidene]-(2-bromobenzoyl)oxyazanium.

Molecular Properties

Compound Name[amino-(3-methylphenyl)methylidene]-(2-bromobenzoyl)oxyazanium
PubChem CID4090301
Molecular FormulaC15H14BrN2O2+
Molecular Weight334.19 g/mol
Exact Mass333.02
IUPAC Name[amino-(3-methylphenyl)methylidene]-(2-bromobenzoyl)oxyazanium
SMILESCc1cccc(C(N)=[NH+]OC(=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)/p+1
InChIKeyYWZDFZMKMFEXOQ-UHFFFAOYSA-O
XLogP1.32
TPSA66.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.19
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}

Analyze [amino-(3-methylphenyl)methylidene]-(2-bromobenzoyl)oxyazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[[amino-(3-methylphenyl)methylidene]amino] 2-bromobenzoate
CID 2890192
2-bromo-N-(3-methylphenyl)benzamide
CID 532187
[2-(2-bromoanilino)-2-oxoethyl] 3-methylbenzoate
CID 2563236
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-bromobenzoate
CID 7476825
N-[(2-bromophenyl)methyl]-3-methylbenzamide
CID 60739134
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-bromobenzoate
CID 2565891
2-bromo-N-[2-(3-methylphenyl)ethyl]benzamide
CID 62315224
methyl 2-bromo-5-methylbenzoate
CID 15110996
2-(3-methylbenzoyl)oxyethyl 3-methylbenzoate
CID 23185550
[(Z)-[amino-(3-methylphenyl)methylidene]amino] benzoate
CID 5348857
hydroxymethyl 3-methylbenzoate
CID 54320661
(3-methylbenzoyl) 3-methylbenzenecarboperoxoate;1,2-xylene
CID 175518678

Frequently Asked Questions

What is the IUPAC name of [amino-(3-methylphenyl)methylidene]-(2-bromobenzoyl)oxyazanium?
The IUPAC name of [amino-(3-methylphenyl)methylidene]-(2-bromobenzoyl)oxyazanium (CID 4090301) is [amino-(3-methylphenyl)methylidene]-(2-bromobenzoyl)oxyazanium.
What is the SMILES notation for [amino-(3-methylphenyl)methylidene]-(2-bromobenzoyl)oxyazanium?
The canonical SMILES for [amino-(3-methylphenyl)methylidene]-(2-bromobenzoyl)oxyazanium is Cc1cccc(C(N)=[NH+]OC(=O)c2ccccc2Br)c1.
What is the InChIKey of [amino-(3-methylphenyl)methylidene]-(2-bromobenzoyl)oxyazanium?
The InChIKey is YWZDFZMKMFEXOQ-UHFFFAOYSA-O. 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)/p+1.
What are the key properties of [amino-(3-methylphenyl)methylidene]-(2-bromobenzoyl)oxyazanium?
[amino-(3-methylphenyl)methylidene]-(2-bromobenzoyl)oxyazanium has a molecular weight of 334.19 g/mol, XLogP of 1.32, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-(3-methylphenyl)methylidene]-(2-bromobenzoyl)oxyazanium is sourced from PubChem (CID 4090301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).