3-[1-bromo-2-(2-nitrophenyl)ethyl]-2-methyloxolane

C13H16BrNO3 — CID 79763460

IUPAC3-[1-bromo-2-(2-nitrophenyl)ethyl]-2-methyloxolane
SMILESCC1OCCC1C(Br)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H16BrNO3/c1-9-11(6-7-18-9)12(14)8-10-4-2-3-5-13(10)15(16)17/h2-5,9,11-12H,6-8H2,1H3
InChIKeyDDCYUWLKTZKGPV-UHFFFAOYSA-N
MW314.18 g/mol
LogP3.33
Rot. Bonds4

About 3-[1-bromo-2-(2-nitrophenyl)ethyl]-2-methyloxolane

3-[1-bromo-2-(2-nitrophenyl)ethyl]-2-methyloxolane (PubChem CID 79763460) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is 3-[1-bromo-2-(2-nitrophenyl)ethyl]-2-methyloxolane.

Molecular Properties

Compound Name3-[1-bromo-2-(2-nitrophenyl)ethyl]-2-methyloxolane
PubChem CID79763460
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Name3-[1-bromo-2-(2-nitrophenyl)ethyl]-2-methyloxolane
SMILESCC1OCCC1C(Br)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H16BrNO3/c1-9-11(6-7-18-9)12(14)8-10-4-2-3-5-13(10)15(16)17/h2-5,9,11-12H,6-8H2,1H3
InChIKeyDDCYUWLKTZKGPV-UHFFFAOYSA-N
XLogP3.33
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(2-bromo-2-cyclohexylethyl)-2-nitrobenzene
CID 63544135
1-(2,2-dibromoethyl)-2-nitrobenzene
CID 3803942
4-[1-chloro-2-(2-nitrophenyl)ethyl]-2-methyloxolane
CID 114822953
1-(5-methyloxolan-3-yl)-2-(2-nitrophenyl)ethanol
CID 114822901
1-(2,2-difluoroethyl)-2-nitrobenzene
CID 142566464
1-(2,2-dimethoxyethyl)-2-nitrobenzene
CID 10330783
1-(2-bromo-3-methylsulfonylbutyl)-2-nitrobenzene
CID 104522159
N,2-dimethyl-N-[[2-(methylamino)-3-nitrophenyl]methyl]oxolan-3-amine
CID 107351494
2-(2-nitrophenyl)-1-(2,2,3,3-tetramethylcyclopropyl)ethanamine
CID 66475379
N-[(2-nitrophenyl)methyl]-1-(oxan-4-yl)ethanamine
CID 103901284
1-(2-bromodecyl)-2-nitrobenzene
CID 65428547
2-[(2-methyloxolan-3-yl)sulfanylmethyl]-6-nitrobenzoic acid
CID 107746095

Frequently Asked Questions

What is the IUPAC name of 3-[1-bromo-2-(2-nitrophenyl)ethyl]-2-methyloxolane?
The IUPAC name of 3-[1-bromo-2-(2-nitrophenyl)ethyl]-2-methyloxolane (CID 79763460) is 3-[1-bromo-2-(2-nitrophenyl)ethyl]-2-methyloxolane.
What is the SMILES notation for 3-[1-bromo-2-(2-nitrophenyl)ethyl]-2-methyloxolane?
The canonical SMILES for 3-[1-bromo-2-(2-nitrophenyl)ethyl]-2-methyloxolane is CC1OCCC1C(Br)Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of 3-[1-bromo-2-(2-nitrophenyl)ethyl]-2-methyloxolane?
The InChIKey is DDCYUWLKTZKGPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c1-9-11(6-7-18-9)12(14)8-10-4-2-3-5-13(10)15(16)17/h2-5,9,11-12H,6-8H2,1H3.
What are the key properties of 3-[1-bromo-2-(2-nitrophenyl)ethyl]-2-methyloxolane?
3-[1-bromo-2-(2-nitrophenyl)ethyl]-2-methyloxolane has a molecular weight of 314.18 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-bromo-2-(2-nitrophenyl)ethyl]-2-methyloxolane is sourced from PubChem (CID 79763460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).