2-[[1-(bromomethyl)cyclobutyl]methoxy]-1-methyl-4-nitrobenzene

C13H16BrNO3 — CID 65007790

IUPAC2-[[1-(bromomethyl)cyclobutyl]methoxy]-1-methyl-4-nitrobenzene
SMILESCc1ccc([N+](=O)[O-])cc1OCC1(CBr)CCC1
InChIInChI=1S/C13H16BrNO3/c1-10-3-4-11(15(16)17)7-12(10)18-9-13(8-14)5-2-6-13/h3-4,7H,2,5-6,8-9H2,1H3
InChIKeyXBTOHKCXZYEQJP-UHFFFAOYSA-N
MW314.18 g/mol
LogP3.85
Rot. Bonds5

About 2-[[1-(bromomethyl)cyclobutyl]methoxy]-1-methyl-4-nitrobenzene

2-[[1-(bromomethyl)cyclobutyl]methoxy]-1-methyl-4-nitrobenzene (PubChem CID 65007790) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is 2-[[1-(bromomethyl)cyclobutyl]methoxy]-1-methyl-4-nitrobenzene.

Molecular Properties

Compound Name2-[[1-(bromomethyl)cyclobutyl]methoxy]-1-methyl-4-nitrobenzene
PubChem CID65007790
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Name2-[[1-(bromomethyl)cyclobutyl]methoxy]-1-methyl-4-nitrobenzene
SMILESCc1ccc([N+](=O)[O-])cc1OCC1(CBr)CCC1
InChIInChI=1S/C13H16BrNO3/c1-10-3-4-11(15(16)17)7-12(10)18-9-13(8-14)5-2-6-13/h3-4,7H,2,5-6,8-9H2,1H3
InChIKeyXBTOHKCXZYEQJP-UHFFFAOYSA-N
XLogP3.85
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 53.85
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-[[1-(bromomethyl)cyclobutyl]methoxy]-2-methyl-4-nitrobenzene
CID 113369535
2-[[1-(bromomethyl)cyclopentyl]methoxy]-4-methyl-1-nitrobenzene
CID 65001287
2-[1-[(2-methyl-5-nitrophenoxy)methyl]cyclopropyl]ethanimidamide
CID 65493184
3-[[1-(bromomethyl)cyclobutyl]methoxy]-2-nitropyridine
CID 65007945
2-[[1-(bromomethyl)cyclohexyl]methoxy]-1,3-dichloro-5-nitrobenzene
CID 65002104
1-[(2-bromo-5-nitrophenoxy)methyl]cyclohexan-1-ol
CID 102977776
1-[[1-(bromomethyl)cyclopentyl]methoxy]-4,5-dichloro-2-nitrobenzene
CID 107499504
1-(bromomethyl)-1-[(5-chloro-2-nitrophenoxy)methyl]cycloheptane
CID 65010311
5-bromo-2-[[1-(bromomethyl)cyclohexyl]methoxy]-1-methyl-3-nitrobenzene
CID 79842044
1-[(2-methyl-4-nitrophenoxy)methyl]cycloheptan-1-amine
CID 64548981
4-[[1-(bromomethyl)cyclopentyl]methoxy]-1-methoxy-2-nitrobenzene
CID 103201590
2-(2-methyl-5-nitrophenoxy)acetonitrile
CID 60779222

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(bromomethyl)cyclobutyl]methoxy]-1-methyl-4-nitrobenzene?
The IUPAC name of 2-[[1-(bromomethyl)cyclobutyl]methoxy]-1-methyl-4-nitrobenzene (CID 65007790) is 2-[[1-(bromomethyl)cyclobutyl]methoxy]-1-methyl-4-nitrobenzene.
What is the SMILES notation for 2-[[1-(bromomethyl)cyclobutyl]methoxy]-1-methyl-4-nitrobenzene?
The canonical SMILES for 2-[[1-(bromomethyl)cyclobutyl]methoxy]-1-methyl-4-nitrobenzene is Cc1ccc([N+](=O)[O-])cc1OCC1(CBr)CCC1.
What is the InChIKey of 2-[[1-(bromomethyl)cyclobutyl]methoxy]-1-methyl-4-nitrobenzene?
The InChIKey is XBTOHKCXZYEQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c1-10-3-4-11(15(16)17)7-12(10)18-9-13(8-14)5-2-6-13/h3-4,7H,2,5-6,8-9H2,1H3.
What are the key properties of 2-[[1-(bromomethyl)cyclobutyl]methoxy]-1-methyl-4-nitrobenzene?
2-[[1-(bromomethyl)cyclobutyl]methoxy]-1-methyl-4-nitrobenzene has a molecular weight of 314.18 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(bromomethyl)cyclobutyl]methoxy]-1-methyl-4-nitrobenzene is sourced from PubChem (CID 65007790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).