1-(cyclohexylmethoxy)-3-nitrobenzene

C13H17NO3 — CID 112800827

IUPAC1-(cyclohexylmethoxy)-3-nitrobenzene
SMILESO=[N+]([O-])c1cccc(OCC2CCCCC2)c1
InChIInChI=1S/C13H17NO3/c15-14(16)12-7-4-8-13(9-12)17-10-11-5-2-1-3-6-11/h4,7-9,11H,1-3,5-6,10H2
InChIKeyMFRJNZAZNCLNGP-UHFFFAOYSA-N
MW235.28 g/mol
LogP3.55
Rot. Bonds4

About 1-(cyclohexylmethoxy)-3-nitrobenzene

1-(cyclohexylmethoxy)-3-nitrobenzene (PubChem CID 112800827) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 1-(cyclohexylmethoxy)-3-nitrobenzene.

Molecular Properties

Compound Name1-(cyclohexylmethoxy)-3-nitrobenzene
PubChem CID112800827
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name1-(cyclohexylmethoxy)-3-nitrobenzene
SMILESO=[N+]([O-])c1cccc(OCC2CCCCC2)c1
InChIInChI=1S/C13H17NO3/c15-14(16)12-7-4-8-13(9-12)17-10-11-5-2-1-3-6-11/h4,7-9,11H,1-3,5-6,10H2
InChIKeyMFRJNZAZNCLNGP-UHFFFAOYSA-N
XLogP3.55
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 ≤ 53.55
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

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CID 606509
bis(1-nitro-3-[(3-nitrophenoxy)methoxy]benzene);dihydrochloride
CID 173396711
1-(cyclohexylmethoxy)-3-fluorobenzene
CID 60731171
1,2-bis(cyclobutylmethoxy)-4-nitrobenzene
CID 125465351
3-(cycloheptylmethoxy)benzaldehyde
CID 86637613
2-(chloromethyl)-1-(cyclohexylmethoxy)-4-nitrobenzene
CID 43472996
3-(cyclooctylmethoxy)benzoic acid
CID 58347494
cyclohexylmethoxybenzene
CID 14399287
2-[2-(3-nitrophenoxy)ethyl]piperidine;hydrochloride
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(3-propoxyphenoxy)methylcyclooctane
CID 69097441

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylmethoxy)-3-nitrobenzene?
The IUPAC name of 1-(cyclohexylmethoxy)-3-nitrobenzene (CID 112800827) is 1-(cyclohexylmethoxy)-3-nitrobenzene.
What is the SMILES notation for 1-(cyclohexylmethoxy)-3-nitrobenzene?
The canonical SMILES for 1-(cyclohexylmethoxy)-3-nitrobenzene is O=[N+]([O-])c1cccc(OCC2CCCCC2)c1.
What is the InChIKey of 1-(cyclohexylmethoxy)-3-nitrobenzene?
The InChIKey is MFRJNZAZNCLNGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c15-14(16)12-7-4-8-13(9-12)17-10-11-5-2-1-3-6-11/h4,7-9,11H,1-3,5-6,10H2.
What are the key properties of 1-(cyclohexylmethoxy)-3-nitrobenzene?
1-(cyclohexylmethoxy)-3-nitrobenzene has a molecular weight of 235.28 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylmethoxy)-3-nitrobenzene is sourced from PubChem (CID 112800827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).