(1-acetyloxy-2-bromo-2-nitropropyl) acetate

C7H10BrNO6 — CID 88635349

IUPAC(1-acetyloxy-2-bromo-2-nitropropyl) acetate
SMILESCC(=O)OC(OC(C)=O)C(C)(Br)[N+](=O)[O-]
InChIInChI=1S/C7H10BrNO6/c1-4(10)14-6(15-5(2)11)7(3,8)9(12)13/h6H,1-3H3
InChIKeyVVCYEQUCUFRBGM-UHFFFAOYSA-N
MW284.06 g/mol
LogP0.83
Rot. Bonds4

About (1-acetyloxy-2-bromo-2-nitropropyl) acetate

(1-acetyloxy-2-bromo-2-nitropropyl) acetate (PubChem CID 88635349) has the molecular formula C7H10BrNO6 and a molecular weight of 284.06 g/mol. Its IUPAC name is (1-acetyloxy-2-bromo-2-nitropropyl) acetate.

Molecular Properties

Compound Name(1-acetyloxy-2-bromo-2-nitropropyl) acetate
PubChem CID88635349
Molecular FormulaC7H10BrNO6
Molecular Weight284.06 g/mol
Exact Mass282.97
IUPAC Name(1-acetyloxy-2-bromo-2-nitropropyl) acetate
SMILESCC(=O)OC(OC(C)=O)C(C)(Br)[N+](=O)[O-]
InChIInChI=1S/C7H10BrNO6/c1-4(10)14-6(15-5(2)11)7(3,8)9(12)13/h6H,1-3H3
InChIKeyVVCYEQUCUFRBGM-UHFFFAOYSA-N
XLogP0.83
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.06
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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

2,3-dibromo-2-nitrobutane
CID 119095456
(2R,4R)-2,4-dibromo-2,4-dinitro-3-propan-2-yloxypentane
CID 125484341
2-bromo-2-nitropentan-3-ol
CID 87280074
(2R,4R)-2,4-dibromo-2,4-dinitro-3-propoxypentane
CID 125484260
[(4R)-4-acetyloxy-2,2,5,5-tetramethylhexan-3-yl] acetate
CID 88576359
(1-acetyloxy-2,2,3,3,3-pentafluoropropyl) acetate
CID 58963600
1-nitroprop-2-enyl acetate
CID 54465399
tert-butyl N-[(1R,2R)-2-bromo-1-(4-methoxyphenyl)-2-nitropropyl]carbamate
CID 102203556
1,2-dimethoxyethane;2-methyl-2-nitropropane
CID 174683857
2-hydroxy-2-nitropropanoic acid
CID 90460213
ethyl N-[(1R,2R)-2-bromo-1-(4-methoxyphenyl)-2-nitropropyl]carbamate
CID 56652475
(2,2,6,6-tetramethyl-3,5-dioxoheptan-4-yl) acetate
CID 10466915

Frequently Asked Questions

What is the IUPAC name of (1-acetyloxy-2-bromo-2-nitropropyl) acetate?
The IUPAC name of (1-acetyloxy-2-bromo-2-nitropropyl) acetate (CID 88635349) is (1-acetyloxy-2-bromo-2-nitropropyl) acetate.
What is the SMILES notation for (1-acetyloxy-2-bromo-2-nitropropyl) acetate?
The canonical SMILES for (1-acetyloxy-2-bromo-2-nitropropyl) acetate is CC(=O)OC(OC(C)=O)C(C)(Br)[N+](=O)[O-].
What is the InChIKey of (1-acetyloxy-2-bromo-2-nitropropyl) acetate?
The InChIKey is VVCYEQUCUFRBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10BrNO6/c1-4(10)14-6(15-5(2)11)7(3,8)9(12)13/h6H,1-3H3.
What are the key properties of (1-acetyloxy-2-bromo-2-nitropropyl) acetate?
(1-acetyloxy-2-bromo-2-nitropropyl) acetate has a molecular weight of 284.06 g/mol, XLogP of 0.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetyloxy-2-bromo-2-nitropropyl) acetate is sourced from PubChem (CID 88635349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).