methyl N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamate

C10H11BrN2O4 — CID 135675809

IUPACmethyl N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamate
SMILESCOC(=O)N/N=C/c1cc(Br)c(O)c(OC)c1
InChIInChI=1S/C10H11BrN2O4/c1-16-8-4-6(3-7(11)9(8)14)5-12-13-10(15)17-2/h3-5,14H,1-2H3,(H,13,15)/b12-5+
InChIKeyCWJZYXYTBBIATA-LFYBBSHMSA-N
MW303.11 g/mol
LogP1.85
Rot. Bonds3

About methyl N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamate

methyl N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamate (PubChem CID 135675809) has the molecular formula C10H11BrN2O4 and a molecular weight of 303.11 g/mol. Its IUPAC name is methyl N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamate.

Molecular Properties

Compound Namemethyl N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamate
PubChem CID135675809
Molecular FormulaC10H11BrN2O4
Molecular Weight303.11 g/mol
Exact Mass301.99
IUPAC Namemethyl N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamate
SMILESCOC(=O)N/N=C/c1cc(Br)c(O)c(OC)c1
InChIInChI=1S/C10H11BrN2O4/c1-16-8-4-6(3-7(11)9(8)14)5-12-13-10(15)17-2/h3-5,14H,1-2H3,(H,13,15)/b12-5+
InChIKeyCWJZYXYTBBIATA-LFYBBSHMSA-N
XLogP1.85
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.11
LogP ≤ 51.85
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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Frequently Asked Questions

What is the IUPAC name of methyl N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamate?
The IUPAC name of methyl N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamate (CID 135675809) is methyl N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamate.
What is the SMILES notation for methyl N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamate?
The canonical SMILES for methyl N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamate is COC(=O)N/N=C/c1cc(Br)c(O)c(OC)c1.
What is the InChIKey of methyl N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamate?
The InChIKey is CWJZYXYTBBIATA-LFYBBSHMSA-N. The full InChI is InChI=1S/C10H11BrN2O4/c1-16-8-4-6(3-7(11)9(8)14)5-12-13-10(15)17-2/h3-5,14H,1-2H3,(H,13,15)/b12-5+.
What are the key properties of methyl N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamate?
methyl N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamate has a molecular weight of 303.11 g/mol, XLogP of 1.85, 3 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-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamate is sourced from PubChem (CID 135675809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).