[3-[hydroxy(oxido)amino]phenyl] N-[(5-bromo-2-hydroxyphenyl)methyl]-N-methylcarbamate

C15H14BrN2O5- — CID 163138458

IUPAC[3-[hydroxy(oxido)amino]phenyl] N-[(5-bromo-2-hydroxyphenyl)methyl]-N-methylcarbamate
SMILESCN(Cc1cc(Br)ccc1O)C(=O)Oc1cccc(N([O-])O)c1
InChIInChI=1S/C15H14BrN2O5/c1-17(9-10-7-11(16)5-6-14(10)19)15(20)23-13-4-2-3-12(8-13)18(21)22/h2-8,19,21H,9H2,1H3/q-1
InChIKeyXDYKLNOQOOIEKO-UHFFFAOYSA-N
MW382.19 g/mol
LogP3.48
Rot. Bonds4

About [3-[hydroxy(oxido)amino]phenyl] N-[(5-bromo-2-hydroxyphenyl)methyl]-N-methylcarbamate

[3-[hydroxy(oxido)amino]phenyl] N-[(5-bromo-2-hydroxyphenyl)methyl]-N-methylcarbamate (PubChem CID 163138458) has the molecular formula C15H14BrN2O5- and a molecular weight of 382.19 g/mol. Its IUPAC name is [3-[hydroxy(oxido)amino]phenyl] N-[(5-bromo-2-hydroxyphenyl)methyl]-N-methylcarbamate.

Molecular Properties

Compound Name[3-[hydroxy(oxido)amino]phenyl] N-[(5-bromo-2-hydroxyphenyl)methyl]-N-methylcarbamate
PubChem CID163138458
Molecular FormulaC15H14BrN2O5-
Molecular Weight382.19 g/mol
Exact Mass381.01
IUPAC Name[3-[hydroxy(oxido)amino]phenyl] N-[(5-bromo-2-hydroxyphenyl)methyl]-N-methylcarbamate
SMILESCN(Cc1cc(Br)ccc1O)C(=O)Oc1cccc(N([O-])O)c1
InChIInChI=1S/C15H14BrN2O5/c1-17(9-10-7-11(16)5-6-14(10)19)15(20)23-13-4-2-3-12(8-13)18(21)22/h2-8,19,21H,9H2,1H3/q-1
InChIKeyXDYKLNOQOOIEKO-UHFFFAOYSA-N
XLogP3.48
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.19
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', '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 [3-[hydroxy(oxido)amino]phenyl] N-[(5-bromo-2-hydroxyphenyl)methyl]-N-methylcarbamate?
The IUPAC name of [3-[hydroxy(oxido)amino]phenyl] N-[(5-bromo-2-hydroxyphenyl)methyl]-N-methylcarbamate (CID 163138458) is [3-[hydroxy(oxido)amino]phenyl] N-[(5-bromo-2-hydroxyphenyl)methyl]-N-methylcarbamate.
What is the SMILES notation for [3-[hydroxy(oxido)amino]phenyl] N-[(5-bromo-2-hydroxyphenyl)methyl]-N-methylcarbamate?
The canonical SMILES for [3-[hydroxy(oxido)amino]phenyl] N-[(5-bromo-2-hydroxyphenyl)methyl]-N-methylcarbamate is CN(Cc1cc(Br)ccc1O)C(=O)Oc1cccc(N([O-])O)c1.
What is the InChIKey of [3-[hydroxy(oxido)amino]phenyl] N-[(5-bromo-2-hydroxyphenyl)methyl]-N-methylcarbamate?
The InChIKey is XDYKLNOQOOIEKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN2O5/c1-17(9-10-7-11(16)5-6-14(10)19)15(20)23-13-4-2-3-12(8-13)18(21)22/h2-8,19,21H,9H2,1H3/q-1.
What are the key properties of [3-[hydroxy(oxido)amino]phenyl] N-[(5-bromo-2-hydroxyphenyl)methyl]-N-methylcarbamate?
[3-[hydroxy(oxido)amino]phenyl] N-[(5-bromo-2-hydroxyphenyl)methyl]-N-methylcarbamate has a molecular weight of 382.19 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[hydroxy(oxido)amino]phenyl] N-[(5-bromo-2-hydroxyphenyl)methyl]-N-methylcarbamate is sourced from PubChem (CID 163138458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).