(2-bromo-3-formyloxy-2-nitropropyl) formate

C5H6BrNO6 — CID 23359447

IUPAC(2-bromo-3-formyloxy-2-nitropropyl) formate
SMILESO=COCC(Br)(COC=O)[N+](=O)[O-]
InChIInChI=1S/C5H6BrNO6/c6-5(7(10)11,1-12-3-8)2-13-4-9/h3-4H,1-2H2
InChIKeyWOPMHJCAUNYZEV-UHFFFAOYSA-N
MW256.01 g/mol
LogP-0.30
Rot. Bonds7

About (2-bromo-3-formyloxy-2-nitropropyl) formate

(2-bromo-3-formyloxy-2-nitropropyl) formate (PubChem CID 23359447) has the molecular formula C5H6BrNO6 and a molecular weight of 256.01 g/mol. Its IUPAC name is (2-bromo-3-formyloxy-2-nitropropyl) formate.

Molecular Properties

Compound Name(2-bromo-3-formyloxy-2-nitropropyl) formate
PubChem CID23359447
Molecular FormulaC5H6BrNO6
Molecular Weight256.01 g/mol
Exact Mass254.94
IUPAC Name(2-bromo-3-formyloxy-2-nitropropyl) formate
SMILESO=COCC(Br)(COC=O)[N+](=O)[O-]
InChIInChI=1S/C5H6BrNO6/c6-5(7(10)11,1-12-3-8)2-13-4-9/h3-4H,1-2H2
InChIKeyWOPMHJCAUNYZEV-UHFFFAOYSA-N
XLogP-0.30
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.01
LogP ≤ 5-0.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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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Related Compounds

(2,2-dinitro-2-phenylethyl) formate
CID 56982409
[(2-methyl-2-nitropropyl)amino]methyl formate
CID 118152115
2-nitrooxyethyl formate
CID 14616602
2,2,3,3,4,4,5,5-octabromopentyl formate
CID 87336489
(2R,4R)-2,4-dibromo-2,4-dinitro-3-propan-2-yloxypentane
CID 125484341
5-nitrooxypentyl formate
CID 142971744
(5-bromo-3-nitrothiophen-2-yl)methyl formate
CID 174565561
2-(4-nitrophenoxy)ethyl formate
CID 91696305
(3-methoxy-4-nitrophenyl)methyl formate
CID 54421390
[(2-bromo-3-hydroxy-2-nitropropoxy)-dimethoxysilyl] trimethyl silicate;2-bromo-2-nitropropane-1,3-diol;methanol;trimethyl trimethoxysilyl silicate
CID 158532733
[2-phenyl-2,2-bis(sulfanyl)ethyl] formate
CID 90819679
[2-(5-tert-butyl-2-methoxycarbonyloxy-4-nitrophenyl)-2-methylpropyl] formate
CID 134568959

Frequently Asked Questions

What is the IUPAC name of (2-bromo-3-formyloxy-2-nitropropyl) formate?
The IUPAC name of (2-bromo-3-formyloxy-2-nitropropyl) formate (CID 23359447) is (2-bromo-3-formyloxy-2-nitropropyl) formate.
What is the SMILES notation for (2-bromo-3-formyloxy-2-nitropropyl) formate?
The canonical SMILES for (2-bromo-3-formyloxy-2-nitropropyl) formate is O=COCC(Br)(COC=O)[N+](=O)[O-].
What is the InChIKey of (2-bromo-3-formyloxy-2-nitropropyl) formate?
The InChIKey is WOPMHJCAUNYZEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6BrNO6/c6-5(7(10)11,1-12-3-8)2-13-4-9/h3-4H,1-2H2.
What are the key properties of (2-bromo-3-formyloxy-2-nitropropyl) formate?
(2-bromo-3-formyloxy-2-nitropropyl) formate has a molecular weight of 256.01 g/mol, XLogP of -0.30, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-3-formyloxy-2-nitropropyl) formate is sourced from PubChem (CID 23359447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).