methyl N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]carbamate

C9H9BrN2O3 — CID 135472862

IUPACmethyl N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]carbamate
SMILESCOC(=O)N/N=C/c1cc(Br)ccc1O
InChIInChI=1S/C9H9BrN2O3/c1-15-9(14)12-11-5-6-4-7(10)2-3-8(6)13/h2-5,13H,1H3,(H,12,14)/b11-5+
InChIKeyQMPIKPQSTFEMHD-VZUCSPMQSA-N
MW273.09 g/mol
LogP1.84
Rot. Bonds2

About methyl N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]carbamate

methyl N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]carbamate (PubChem CID 135472862) has the molecular formula C9H9BrN2O3 and a molecular weight of 273.09 g/mol. Its IUPAC name is methyl N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]carbamate.

Molecular Properties

Compound Namemethyl N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]carbamate
PubChem CID135472862
Molecular FormulaC9H9BrN2O3
Molecular Weight273.09 g/mol
Exact Mass271.98
IUPAC Namemethyl N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]carbamate
SMILESCOC(=O)N/N=C/c1cc(Br)ccc1O
InChIInChI=1S/C9H9BrN2O3/c1-15-9(14)12-11-5-6-4-7(10)2-3-8(6)13/h2-5,13H,1H3,(H,12,14)/b11-5+
InChIKeyQMPIKPQSTFEMHD-VZUCSPMQSA-N
XLogP1.84
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.09
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]carbamate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]carbamate?
The IUPAC name of methyl N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]carbamate (CID 135472862) is methyl N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]carbamate.
What is the SMILES notation for methyl N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]carbamate?
The canonical SMILES for methyl N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]carbamate is COC(=O)N/N=C/c1cc(Br)ccc1O.
What is the InChIKey of methyl N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]carbamate?
The InChIKey is QMPIKPQSTFEMHD-VZUCSPMQSA-N. The full InChI is InChI=1S/C9H9BrN2O3/c1-15-9(14)12-11-5-6-4-7(10)2-3-8(6)13/h2-5,13H,1H3,(H,12,14)/b11-5+.
What are the key properties of methyl N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]carbamate?
methyl N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]carbamate has a molecular weight of 273.09 g/mol, XLogP of 1.84, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]carbamate is sourced from PubChem (CID 135472862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).