methyl N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]carbamate

C11H13BrN2O4 — CID 135852617

IUPACmethyl N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]carbamate
SMILESCCOc1cc(/C=N/NC(=O)OC)cc(Br)c1O
InChIInChI=1S/C11H13BrN2O4/c1-3-18-9-5-7(4-8(12)10(9)15)6-13-14-11(16)17-2/h4-6,15H,3H2,1-2H3,(H,14,16)/b13-6+
InChIKeyLGROGUIXZYGJDD-AWNIVKPZSA-N
MW317.14 g/mol
LogP2.24
Rot. Bonds4

About methyl N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]carbamate

methyl N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]carbamate (PubChem CID 135852617) has the molecular formula C11H13BrN2O4 and a molecular weight of 317.14 g/mol. Its IUPAC name is methyl N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]carbamate.

Molecular Properties

Compound Namemethyl N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]carbamate
PubChem CID135852617
Molecular FormulaC11H13BrN2O4
Molecular Weight317.14 g/mol
Exact Mass316.01
IUPAC Namemethyl N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]carbamate
SMILESCCOc1cc(/C=N/NC(=O)OC)cc(Br)c1O
InChIInChI=1S/C11H13BrN2O4/c1-3-18-9-5-7(4-8(12)10(9)15)6-13-14-11(16)17-2/h4-6,15H,3H2,1-2H3,(H,14,16)/b13-6+
InChIKeyLGROGUIXZYGJDD-AWNIVKPZSA-N
XLogP2.24
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.14
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]urea
CID 135851177
N'-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]oxamide
CID 135433204
ethyl N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamate
CID 135478861
methyl N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]carbamate
CID 135816495
N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-bromophenoxy)acetamide
CID 135605759
4-amino-N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide
CID 135852604
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-ethoxy-3-methoxybenzamide
CID 137068504
5-bromo-N-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]pyridine-3-carboxamide
CID 3288788
N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
CID 136807813
N'-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide
CID 3985767
N-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-5-methylfuran-2-carboxamide
CID 3324384
N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]furan-2-carboxamide
CID 137035489

Frequently Asked Questions

What is the IUPAC name of methyl N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]carbamate?
The IUPAC name of methyl N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]carbamate (CID 135852617) is methyl N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]carbamate.
What is the SMILES notation for methyl N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]carbamate?
The canonical SMILES for methyl N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]carbamate is CCOc1cc(/C=N/NC(=O)OC)cc(Br)c1O.
What is the InChIKey of methyl N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]carbamate?
The InChIKey is LGROGUIXZYGJDD-AWNIVKPZSA-N. The full InChI is InChI=1S/C11H13BrN2O4/c1-3-18-9-5-7(4-8(12)10(9)15)6-13-14-11(16)17-2/h4-6,15H,3H2,1-2H3,(H,14,16)/b13-6+.
What are the key properties of methyl N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]carbamate?
methyl N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]carbamate has a molecular weight of 317.14 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]carbamate is sourced from PubChem (CID 135852617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).