2-[(5-bromo-2-nitrophenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol

C11H15BrN2O5 — CID 107851041

IUPAC2-[(5-bromo-2-nitrophenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol
SMILESO=[N+]([O-])c1ccc(Br)cc1CNC(CO)(CO)CO
InChIInChI=1S/C11H15BrN2O5/c12-9-1-2-10(14(18)19)8(3-9)4-13-11(5-15,6-16)7-17/h1-3,13,15-17H,4-7H2
InChIKeyPQZNITSFOACQNH-UHFFFAOYSA-N
MW335.15 g/mol
LogP0.16
Rot. Bonds7

About 2-[(5-bromo-2-nitrophenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol

2-[(5-bromo-2-nitrophenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol (PubChem CID 107851041) has the molecular formula C11H15BrN2O5 and a molecular weight of 335.15 g/mol. Its IUPAC name is 2-[(5-bromo-2-nitrophenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-[(5-bromo-2-nitrophenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol
PubChem CID107851041
Molecular FormulaC11H15BrN2O5
Molecular Weight335.15 g/mol
Exact Mass334.02
IUPAC Name2-[(5-bromo-2-nitrophenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol
SMILESO=[N+]([O-])c1ccc(Br)cc1CNC(CO)(CO)CO
InChIInChI=1S/C11H15BrN2O5/c12-9-1-2-10(14(18)19)8(3-9)4-13-11(5-15,6-16)7-17/h1-3,13,15-17H,4-7H2
InChIKeyPQZNITSFOACQNH-UHFFFAOYSA-N
XLogP0.16
TPSA115.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.15
LogP ≤ 50.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(5-bromo-2-nitrophenyl)methyl]-1-methoxy-2-methylpropan-2-amine
CID 113352179
2-[(5-bromo-2-hydroxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol
CID 107850924
(2S)-2-[(5-bromo-2-nitrophenyl)methylamino]-2-phenylethanol
CID 103922975
5-[(5-bromo-2-nitrophenyl)methylamino]-2-methylphenol
CID 107700878
2-[(4-chloro-3-nitrophenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol
CID 107852557
3-ethyl-N-[(5-fluoro-2-nitrophenyl)methyl]pentan-3-amine
CID 65039232
N-[(5-chloro-2-nitrophenyl)methyl]-3-ethylpentan-3-amine
CID 79580653
N-[(5-bromo-2-fluorophenyl)methyl]-1-(5-fluoro-2-nitrophenyl)methanamine
CID 61301011
1-(5-bromo-2-nitrophenyl)-N-[(1-methylcyclopropyl)methyl]methanamine
CID 113340228
N-[(5-bromo-2-nitrophenyl)methyl]cyclopropanesulfonamide
CID 169221110
N-[(5-bromo-2-nitrophenyl)methyl]-3-methyloxan-3-amine
CID 103933774
2-(4-bromo-2-nitrophenyl)acetohydrazide
CID 57010527

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-nitrophenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol?
The IUPAC name of 2-[(5-bromo-2-nitrophenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol (CID 107851041) is 2-[(5-bromo-2-nitrophenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol.
What is the SMILES notation for 2-[(5-bromo-2-nitrophenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol?
The canonical SMILES for 2-[(5-bromo-2-nitrophenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol is O=[N+]([O-])c1ccc(Br)cc1CNC(CO)(CO)CO.
What is the InChIKey of 2-[(5-bromo-2-nitrophenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol?
The InChIKey is PQZNITSFOACQNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O5/c12-9-1-2-10(14(18)19)8(3-9)4-13-11(5-15,6-16)7-17/h1-3,13,15-17H,4-7H2.
What are the key properties of 2-[(5-bromo-2-nitrophenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol?
2-[(5-bromo-2-nitrophenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol has a molecular weight of 335.15 g/mol, XLogP of 0.16, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-nitrophenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 107851041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).