2-bromo-1-phenylethanone;2-(hydroxymethyl)-2-nitropropane-1,3-diol

C12H16BrNO6 — CID 174434455

IUPAC2-bromo-1-phenylethanone;2-(hydroxymethyl)-2-nitropropane-1,3-diol
SMILESO=C(CBr)c1ccccc1.O=[N+]([O-])C(CO)(CO)CO
InChIInChI=1S/C8H7BrO.C4H9NO5/c9-6-8(10)7-4-2-1-3-5-7;6-1-4(2-7,3-8)5(9)10/h1-5H,6H2;6-8H,1-3H2
InChIKeyNRMQTGZISXUTOS-UHFFFAOYSA-N
MW350.17 g/mol
LogP0.24
Rot. Bonds6

About 2-bromo-1-phenylethanone;2-(hydroxymethyl)-2-nitropropane-1,3-diol

2-bromo-1-phenylethanone;2-(hydroxymethyl)-2-nitropropane-1,3-diol (PubChem CID 174434455) has the molecular formula C12H16BrNO6 and a molecular weight of 350.17 g/mol. Its IUPAC name is 2-bromo-1-phenylethanone;2-(hydroxymethyl)-2-nitropropane-1,3-diol.

Molecular Properties

Compound Name2-bromo-1-phenylethanone;2-(hydroxymethyl)-2-nitropropane-1,3-diol
PubChem CID174434455
Molecular FormulaC12H16BrNO6
Molecular Weight350.17 g/mol
Exact Mass349.02
IUPAC Name2-bromo-1-phenylethanone;2-(hydroxymethyl)-2-nitropropane-1,3-diol
SMILESO=C(CBr)c1ccccc1.O=[N+]([O-])C(CO)(CO)CO
InChIInChI=1S/C8H7BrO.C4H9NO5/c9-6-8(10)7-4-2-1-3-5-7;6-1-4(2-7,3-8)5(9)10/h1-5H,6H2;6-8H,1-3H2
InChIKeyNRMQTGZISXUTOS-UHFFFAOYSA-N
XLogP0.24
TPSA120.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.17
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,1'-biphenyl;2-(hydroxymethyl)-2-nitropropane-1,3-diol
CID 161424002
2-bromo-1-phenylethanone;hydrochloride
CID 172844250
bromomethane;2-bromo-1-phenylethanone;ethane
CID 90907138
2-(hydroxymethyl)-2-nitropropane-1,3-diol;phenylphosphane
CID 174603848
2-bromo-1-phenylethanone;toluene
CID 142995126
4-(2-bromoacetyl)benzoic acid
CID 2756836
2-nitro-2-(2-phenylethyl)propane-1,3-diol
CID 66837691
azane;2-bromo-1-(3-nitrophenyl)ethanone
CID 162313108
sodium;benzoic acid;nitrate
CID 157126281
benzene;2-hydroxy-1-phenylethanone
CID 174663024
azane;2-hydroxy-1-phenylethanone
CID 161228887
2-bromo-1-[4-(4-nitrophenoxy)phenyl]ethanone
CID 87060508

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-phenylethanone;2-(hydroxymethyl)-2-nitropropane-1,3-diol?
The IUPAC name of 2-bromo-1-phenylethanone;2-(hydroxymethyl)-2-nitropropane-1,3-diol (CID 174434455) is 2-bromo-1-phenylethanone;2-(hydroxymethyl)-2-nitropropane-1,3-diol.
What is the SMILES notation for 2-bromo-1-phenylethanone;2-(hydroxymethyl)-2-nitropropane-1,3-diol?
The canonical SMILES for 2-bromo-1-phenylethanone;2-(hydroxymethyl)-2-nitropropane-1,3-diol is O=C(CBr)c1ccccc1.O=[N+]([O-])C(CO)(CO)CO.
What is the InChIKey of 2-bromo-1-phenylethanone;2-(hydroxymethyl)-2-nitropropane-1,3-diol?
The InChIKey is NRMQTGZISXUTOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrO.C4H9NO5/c9-6-8(10)7-4-2-1-3-5-7;6-1-4(2-7,3-8)5(9)10/h1-5H,6H2;6-8H,1-3H2.
What are the key properties of 2-bromo-1-phenylethanone;2-(hydroxymethyl)-2-nitropropane-1,3-diol?
2-bromo-1-phenylethanone;2-(hydroxymethyl)-2-nitropropane-1,3-diol has a molecular weight of 350.17 g/mol, XLogP of 0.24, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-phenylethanone;2-(hydroxymethyl)-2-nitropropane-1,3-diol is sourced from PubChem (CID 174434455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).