2-bromo-2-nitropropane-1,3-diol;4,4-dimethyl-1,3-oxazolidine

C8H17BrN2O5 — CID 11659435

IUPAC2-bromo-2-nitropropane-1,3-diol;4,4-dimethyl-1,3-oxazolidine
SMILESCC1(C)COCN1.O=[N+]([O-])C(Br)(CO)CO
InChIInChI=1S/C5H11NO.C3H6BrNO4/c1-5(2)3-7-4-6-5;4-3(1-6,2-7)5(8)9/h6H,3-4H2,1-2H3;6-7H,1-2H2
InChIKeyACDRGBMAJYPTQM-UHFFFAOYSA-N
MW301.14 g/mol
LogP-0.32
Rot. Bonds3

About 2-bromo-2-nitropropane-1,3-diol;4,4-dimethyl-1,3-oxazolidine

2-bromo-2-nitropropane-1,3-diol;4,4-dimethyl-1,3-oxazolidine (PubChem CID 11659435) has the molecular formula C8H17BrN2O5 and a molecular weight of 301.14 g/mol. Its IUPAC name is 2-bromo-2-nitropropane-1,3-diol;4,4-dimethyl-1,3-oxazolidine.

Molecular Properties

Compound Name2-bromo-2-nitropropane-1,3-diol;4,4-dimethyl-1,3-oxazolidine
PubChem CID11659435
Molecular FormulaC8H17BrN2O5
Molecular Weight301.14 g/mol
Exact Mass300.03
IUPAC Name2-bromo-2-nitropropane-1,3-diol;4,4-dimethyl-1,3-oxazolidine
SMILESCC1(C)COCN1.O=[N+]([O-])C(Br)(CO)CO
InChIInChI=1S/C5H11NO.C3H6BrNO4/c1-5(2)3-7-4-6-5;4-3(1-6,2-7)5(8)9/h6H,3-4H2,1-2H3;6-7H,1-2H2
InChIKeyACDRGBMAJYPTQM-UHFFFAOYSA-N
XLogP-0.32
TPSA104.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.14
LogP ≤ 5-0.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 2-bromo-2-nitropropane-1,3-diol;4,4-dimethyl-1,3-oxazolidine?
The IUPAC name of 2-bromo-2-nitropropane-1,3-diol;4,4-dimethyl-1,3-oxazolidine (CID 11659435) is 2-bromo-2-nitropropane-1,3-diol;4,4-dimethyl-1,3-oxazolidine.
What is the SMILES notation for 2-bromo-2-nitropropane-1,3-diol;4,4-dimethyl-1,3-oxazolidine?
The canonical SMILES for 2-bromo-2-nitropropane-1,3-diol;4,4-dimethyl-1,3-oxazolidine is CC1(C)COCN1.O=[N+]([O-])C(Br)(CO)CO.
What is the InChIKey of 2-bromo-2-nitropropane-1,3-diol;4,4-dimethyl-1,3-oxazolidine?
The InChIKey is ACDRGBMAJYPTQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO.C3H6BrNO4/c1-5(2)3-7-4-6-5;4-3(1-6,2-7)5(8)9/h6H,3-4H2,1-2H3;6-7H,1-2H2.
What are the key properties of 2-bromo-2-nitropropane-1,3-diol;4,4-dimethyl-1,3-oxazolidine?
2-bromo-2-nitropropane-1,3-diol;4,4-dimethyl-1,3-oxazolidine has a molecular weight of 301.14 g/mol, XLogP of -0.32, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-nitropropane-1,3-diol;4,4-dimethyl-1,3-oxazolidine is sourced from PubChem (CID 11659435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).