1-chloro-2-(cyclopentylmethoxymethyl)-4-nitrobenzene

C13H16ClNO3 — CID 66321968

IUPAC1-chloro-2-(cyclopentylmethoxymethyl)-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(Cl)c(COCC2CCCC2)c1
InChIInChI=1S/C13H16ClNO3/c14-13-6-5-12(15(16)17)7-11(13)9-18-8-10-3-1-2-4-10/h5-7,10H,1-4,8-9H2
InChIKeyFRKOYHAXPGYASS-UHFFFAOYSA-N
MW269.73 g/mol
LogP3.95
Rot. Bonds5

About 1-chloro-2-(cyclopentylmethoxymethyl)-4-nitrobenzene

1-chloro-2-(cyclopentylmethoxymethyl)-4-nitrobenzene (PubChem CID 66321968) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is 1-chloro-2-(cyclopentylmethoxymethyl)-4-nitrobenzene.

Molecular Properties

Compound Name1-chloro-2-(cyclopentylmethoxymethyl)-4-nitrobenzene
PubChem CID66321968
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Name1-chloro-2-(cyclopentylmethoxymethyl)-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(Cl)c(COCC2CCCC2)c1
InChIInChI=1S/C13H16ClNO3/c14-13-6-5-12(15(16)17)7-11(13)9-18-8-10-3-1-2-4-10/h5-7,10H,1-4,8-9H2
InChIKeyFRKOYHAXPGYASS-UHFFFAOYSA-N
XLogP3.95
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 53.95
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

2-(cyclopropylmethoxymethyl)-4-nitroaniline
CID 62194301
2-(butoxymethyl)-1-chloro-4-nitrobenzene
CID 43267660
2-(chloromethyl)-1-(cyclohexylmethoxy)-4-nitrobenzene
CID 43472996
1-chloro-2-(2-ethoxyethoxymethyl)-4-nitrobenzene
CID 43350428
N-[(2-chloro-5-nitrophenyl)methyl]-2-cyclohexylethanamine
CID 63448659
N-[(2-chloro-5-nitrophenyl)methyl]-N-ethylcyclopentanamine
CID 43541101
1-chloro-4-nitro-2-(3,3,3-trifluoropropoxymethyl)benzene
CID 82956634
2-(cyclopropylmethoxymethyl)-4-nitro-N-propylaniline
CID 62194303
N-[(2-chloro-5-nitrophenyl)methyl]cyclobutanamine
CID 62415324
1-chloro-2-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]-4-nitrobenzene
CID 112587537
4-[(2-chloro-5-nitrophenyl)methoxy]benzonitrile
CID 43169197
[2-(cyclobutylmethoxy)-5-nitrophenyl]methanol
CID 65458309

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-(cyclopentylmethoxymethyl)-4-nitrobenzene?
The IUPAC name of 1-chloro-2-(cyclopentylmethoxymethyl)-4-nitrobenzene (CID 66321968) is 1-chloro-2-(cyclopentylmethoxymethyl)-4-nitrobenzene.
What is the SMILES notation for 1-chloro-2-(cyclopentylmethoxymethyl)-4-nitrobenzene?
The canonical SMILES for 1-chloro-2-(cyclopentylmethoxymethyl)-4-nitrobenzene is O=[N+]([O-])c1ccc(Cl)c(COCC2CCCC2)c1.
What is the InChIKey of 1-chloro-2-(cyclopentylmethoxymethyl)-4-nitrobenzene?
The InChIKey is FRKOYHAXPGYASS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3/c14-13-6-5-12(15(16)17)7-11(13)9-18-8-10-3-1-2-4-10/h5-7,10H,1-4,8-9H2.
What are the key properties of 1-chloro-2-(cyclopentylmethoxymethyl)-4-nitrobenzene?
1-chloro-2-(cyclopentylmethoxymethyl)-4-nitrobenzene has a molecular weight of 269.73 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-(cyclopentylmethoxymethyl)-4-nitrobenzene is sourced from PubChem (CID 66321968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).