1-(cyclohexyloxymethyl)-3-nitrobenzene

C13H17NO3 — CID 11264832

IUPAC1-(cyclohexyloxymethyl)-3-nitrobenzene
SMILESO=[N+]([O-])c1cccc(COC2CCCCC2)c1
InChIInChI=1S/C13H17NO3/c15-14(16)12-6-4-5-11(9-12)10-17-13-7-2-1-3-8-13/h4-6,9,13H,1-3,7-8,10H2
InChIKeyKUROEHUCFNGFSH-UHFFFAOYSA-N
MW235.28 g/mol
LogP3.44
Rot. Bonds4

About 1-(cyclohexyloxymethyl)-3-nitrobenzene

1-(cyclohexyloxymethyl)-3-nitrobenzene (PubChem CID 11264832) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 1-(cyclohexyloxymethyl)-3-nitrobenzene.

Molecular Properties

Compound Name1-(cyclohexyloxymethyl)-3-nitrobenzene
PubChem CID11264832
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name1-(cyclohexyloxymethyl)-3-nitrobenzene
SMILESO=[N+]([O-])c1cccc(COC2CCCCC2)c1
InChIInChI=1S/C13H17NO3/c15-14(16)12-6-4-5-11(9-12)10-17-13-7-2-1-3-8-13/h4-6,9,13H,1-3,7-8,10H2
InChIKeyKUROEHUCFNGFSH-UHFFFAOYSA-N
XLogP3.44
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 ≤ 53.44
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'}

Analyze 1-(cyclohexyloxymethyl)-3-nitrobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[(3-nitrophenyl)methoxy]cyclohexyl]methanol
CID 106825310
3-[(3-nitrophenyl)methoxy]pyrrolidine
CID 18388249
2-[(3-nitrophenyl)methoxy]oxane
CID 10955574
4-(cyclohexyloxymethyl)-2-nitroaniline
CID 55044733
(4-methylphenyl)-[3-[(3-nitrophenyl)methoxy]piperidin-1-yl]methanone
CID 46028932
1-(cyclopropyloxymethyl)-4-nitrobenzene
CID 171836486
1-O-(cyclohexylmethyl) 5-O-[(3-nitrophenyl)methyl] pentanedioate
CID 91707913
2-[3-(cyclopentyloxymethyl)phenyl]acetaldehyde
CID 126676114
N-[(3-nitrophenyl)methyl]cyclohexanamine;oxalic acid
CID 17367766
1-N,2-N-bis[(3-nitrophenyl)methyl]cyclohexane-1,2-diamine;dihydrochloride
CID 51040610
2-[2-[(3-nitrophenyl)methoxy]ethyl]piperidine
CID 62342977
1-nitro-3-[[3-[(3-nitrophenyl)methoxy]phenoxy]methyl]benzene
CID 3841290

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexyloxymethyl)-3-nitrobenzene?
The IUPAC name of 1-(cyclohexyloxymethyl)-3-nitrobenzene (CID 11264832) is 1-(cyclohexyloxymethyl)-3-nitrobenzene.
What is the SMILES notation for 1-(cyclohexyloxymethyl)-3-nitrobenzene?
The canonical SMILES for 1-(cyclohexyloxymethyl)-3-nitrobenzene is O=[N+]([O-])c1cccc(COC2CCCCC2)c1.
What is the InChIKey of 1-(cyclohexyloxymethyl)-3-nitrobenzene?
The InChIKey is KUROEHUCFNGFSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c15-14(16)12-6-4-5-11(9-12)10-17-13-7-2-1-3-8-13/h4-6,9,13H,1-3,7-8,10H2.
What are the key properties of 1-(cyclohexyloxymethyl)-3-nitrobenzene?
1-(cyclohexyloxymethyl)-3-nitrobenzene has a molecular weight of 235.28 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexyloxymethyl)-3-nitrobenzene is sourced from PubChem (CID 11264832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).