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

C14H18BrNO3 — CID 65001287

IUPAC2-[[1-(bromomethyl)cyclopentyl]methoxy]-4-methyl-1-nitrobenzene
SMILESCc1ccc([N+](=O)[O-])c(OCC2(CBr)CCCC2)c1
InChIInChI=1S/C14H18BrNO3/c1-11-4-5-12(16(17)18)13(8-11)19-10-14(9-15)6-2-3-7-14/h4-5,8H,2-3,6-7,9-10H2,1H3
InChIKeyYVFYJFWVOGSFSM-UHFFFAOYSA-N
MW328.21 g/mol
LogP4.24
Rot. Bonds5

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

2-[[1-(bromomethyl)cyclopentyl]methoxy]-4-methyl-1-nitrobenzene (PubChem CID 65001287) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is 2-[[1-(bromomethyl)cyclopentyl]methoxy]-4-methyl-1-nitrobenzene.

Molecular Properties

Compound Name2-[[1-(bromomethyl)cyclopentyl]methoxy]-4-methyl-1-nitrobenzene
PubChem CID65001287
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Name2-[[1-(bromomethyl)cyclopentyl]methoxy]-4-methyl-1-nitrobenzene
SMILESCc1ccc([N+](=O)[O-])c(OCC2(CBr)CCCC2)c1
InChIInChI=1S/C14H18BrNO3/c1-11-4-5-12(16(17)18)13(8-11)19-10-14(9-15)6-2-3-7-14/h4-5,8H,2-3,6-7,9-10H2,1H3
InChIKeyYVFYJFWVOGSFSM-UHFFFAOYSA-N
XLogP4.24
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 54.24
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-(bromomethyl)-1-[(5-chloro-2-nitrophenoxy)methyl]cycloheptane
CID 65010311
2-[1-[(5-methyl-2-nitrophenoxy)methyl]cyclopropyl]acetic acid
CID 65495933
1-[[1-(bromomethyl)cyclopentyl]methoxy]-4,5-dichloro-2-nitrobenzene
CID 107499504
1-(bromomethyl)-1-[(2-fluoro-5-methylphenoxy)methyl]cycloheptane
CID 65010017
1-(bromomethyl)-1-[(2-chloro-5-methylphenoxy)methyl]cycloheptane
CID 65010357
2-[[1-(bromomethyl)cyclobutyl]methoxy]-1-methyl-4-nitrobenzene
CID 65007790
4-[[1-(bromomethyl)cyclopentyl]methoxy]-1-methoxy-2-nitrobenzene
CID 103201590
1-[[1-(bromomethyl)cyclobutyl]methoxy]-2-methyl-4-nitrobenzene
CID 113369535
1-[[1-(bromomethyl)cyclobutyl]methoxy]-2-methoxy-4-methylbenzene
CID 65008049
5-bromo-2-[[1-(bromomethyl)cyclohexyl]methoxy]-1-methyl-3-nitrobenzene
CID 79842044
[1-[(5-methoxy-2-nitrophenoxy)methyl]cyclopentyl]methanethiol
CID 102703848
1-[2-[[1-(bromomethyl)cyclohexyl]methoxy]-5-methylphenyl]ethanone
CID 65002255

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(bromomethyl)cyclopentyl]methoxy]-4-methyl-1-nitrobenzene?
The IUPAC name of 2-[[1-(bromomethyl)cyclopentyl]methoxy]-4-methyl-1-nitrobenzene (CID 65001287) is 2-[[1-(bromomethyl)cyclopentyl]methoxy]-4-methyl-1-nitrobenzene.
What is the SMILES notation for 2-[[1-(bromomethyl)cyclopentyl]methoxy]-4-methyl-1-nitrobenzene?
The canonical SMILES for 2-[[1-(bromomethyl)cyclopentyl]methoxy]-4-methyl-1-nitrobenzene is Cc1ccc([N+](=O)[O-])c(OCC2(CBr)CCCC2)c1.
What is the InChIKey of 2-[[1-(bromomethyl)cyclopentyl]methoxy]-4-methyl-1-nitrobenzene?
The InChIKey is YVFYJFWVOGSFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-11-4-5-12(16(17)18)13(8-11)19-10-14(9-15)6-2-3-7-14/h4-5,8H,2-3,6-7,9-10H2,1H3.
What are the key properties of 2-[[1-(bromomethyl)cyclopentyl]methoxy]-4-methyl-1-nitrobenzene?
2-[[1-(bromomethyl)cyclopentyl]methoxy]-4-methyl-1-nitrobenzene has a molecular weight of 328.21 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(bromomethyl)cyclopentyl]methoxy]-4-methyl-1-nitrobenzene is sourced from PubChem (CID 65001287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).