2-(cyclopentyloxymethyl)-1-methyl-3-nitrobenzene

C13H17NO3 — CID 122651735

IUPAC2-(cyclopentyloxymethyl)-1-methyl-3-nitrobenzene
SMILESCc1cccc([N+](=O)[O-])c1COC1CCCC1
InChIInChI=1S/C13H17NO3/c1-10-5-4-8-13(14(15)16)12(10)9-17-11-6-2-3-7-11/h4-5,8,11H,2-3,6-7,9H2,1H3
InChIKeyJCSFQLYNTDLTPK-UHFFFAOYSA-N
MW235.28 g/mol
LogP3.36
Rot. Bonds4

About 2-(cyclopentyloxymethyl)-1-methyl-3-nitrobenzene

2-(cyclopentyloxymethyl)-1-methyl-3-nitrobenzene (PubChem CID 122651735) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 2-(cyclopentyloxymethyl)-1-methyl-3-nitrobenzene.

Molecular Properties

Compound Name2-(cyclopentyloxymethyl)-1-methyl-3-nitrobenzene
PubChem CID122651735
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name2-(cyclopentyloxymethyl)-1-methyl-3-nitrobenzene
SMILESCc1cccc([N+](=O)[O-])c1COC1CCCC1
InChIInChI=1S/C13H17NO3/c1-10-5-4-8-13(14(15)16)12(10)9-17-11-6-2-3-7-11/h4-5,8,11H,2-3,6-7,9H2,1H3
InChIKeyJCSFQLYNTDLTPK-UHFFFAOYSA-N
XLogP3.36
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(cyclobutyloxymethyl)-2-nitrobenzene
CID 122651688
1-(cyclobutyloxymethyl)-2-fluoro-3-nitrobenzene
CID 107348718
1-cyclopropyl-N-methyl-2-(2-methyl-6-nitrophenyl)ethanamine
CID 115554145
2-(2-chloro-2-cyclopropylethyl)-1-methyl-3-nitrobenzene
CID 115554188
1-(cyclopentyloxymethyl)-2,3-dimethylbenzene
CID 126674892
2-cyclohexyloxy-N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 63828219
1-(cyclohexyloxymethyl)-3-nitrobenzene
CID 11264832
2-bromo-1-[(4-methylcyclohexyl)oxymethyl]-3-nitrobenzene
CID 114048711
N-methyl-2-nitro-6-(oxan-4-yloxymethyl)aniline
CID 107352339
4-(cyclohexyloxymethyl)-2-nitroaniline
CID 55044733
1-hydroxy-3-[(2-methyl-6-nitrophenyl)methoxy]pyrazole
CID 126575691
4-[(2-nitrophenyl)methoxy]piperidine
CID 43346289

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopentyloxymethyl)-1-methyl-3-nitrobenzene?
The IUPAC name of 2-(cyclopentyloxymethyl)-1-methyl-3-nitrobenzene (CID 122651735) is 2-(cyclopentyloxymethyl)-1-methyl-3-nitrobenzene.
What is the SMILES notation for 2-(cyclopentyloxymethyl)-1-methyl-3-nitrobenzene?
The canonical SMILES for 2-(cyclopentyloxymethyl)-1-methyl-3-nitrobenzene is Cc1cccc([N+](=O)[O-])c1COC1CCCC1.
What is the InChIKey of 2-(cyclopentyloxymethyl)-1-methyl-3-nitrobenzene?
The InChIKey is JCSFQLYNTDLTPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-10-5-4-8-13(14(15)16)12(10)9-17-11-6-2-3-7-11/h4-5,8,11H,2-3,6-7,9H2,1H3.
What are the key properties of 2-(cyclopentyloxymethyl)-1-methyl-3-nitrobenzene?
2-(cyclopentyloxymethyl)-1-methyl-3-nitrobenzene has a molecular weight of 235.28 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopentyloxymethyl)-1-methyl-3-nitrobenzene is sourced from PubChem (CID 122651735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).