2-(3-methylcyclopentyl)oxy-6-nitrobenzonitrile

C13H14N2O3 — CID 67400110

IUPAC2-(3-methylcyclopentyl)oxy-6-nitrobenzonitrile
SMILESCC1CCC(Oc2cccc([N+](=O)[O-])c2C#N)C1
InChIInChI=1S/C13H14N2O3/c1-9-5-6-10(7-9)18-13-4-2-3-12(15(16)17)11(13)8-14/h2-4,9-10H,5-7H2,1H3
InChIKeyMTKQORWMXMQQLL-UHFFFAOYSA-N
MW246.27 g/mol
LogP3.03
Rot. Bonds3

About 2-(3-methylcyclopentyl)oxy-6-nitrobenzonitrile

2-(3-methylcyclopentyl)oxy-6-nitrobenzonitrile (PubChem CID 67400110) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 2-(3-methylcyclopentyl)oxy-6-nitrobenzonitrile.

Molecular Properties

Compound Name2-(3-methylcyclopentyl)oxy-6-nitrobenzonitrile
PubChem CID67400110
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name2-(3-methylcyclopentyl)oxy-6-nitrobenzonitrile
SMILESCC1CCC(Oc2cccc([N+](=O)[O-])c2C#N)C1
InChIInChI=1S/C13H14N2O3/c1-9-5-6-10(7-9)18-13-4-2-3-12(15(16)17)11(13)8-14/h2-4,9-10H,5-7H2,1H3
InChIKeyMTKQORWMXMQQLL-UHFFFAOYSA-N
XLogP3.03
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-nitro-6-(oxolan-3-yloxy)benzonitrile
CID 66747016
2-cyano-1-(3-methylcyclopentyl)oxy-3-(sulfamoylamino)benzene
CID 67399845
2-cyclohex-2-en-1-yloxy-6-nitrobenzonitrile
CID 66747185
2-hexoxy-6-nitrobenzonitrile
CID 125468963
2-bromo-1-(difluoromethoxy)-3-nitrobenzene;2-(difluoromethoxy)-6-nitrobenzonitrile
CID 157238768
2-nitro-6-[[(2R)-oxolan-2-yl]methoxy]benzonitrile
CID 124561898
2-nitro-6-[[(2S)-pyrrolidin-1-ium-2-yl]methoxy]benzonitrile chloride
CID 66747036
3-(3-aminocyclopentyl)oxy-2-nitrobenzonitrile
CID 113445120
2-nitro-6-(pyrrolidin-1-ylmethoxy)benzonitrile
CID 174965906
2-(3,4-dimethylcyclohexyl)oxy-5-nitrobenzonitrile
CID 115501565
2-[(1-butanoylpiperidin-2-yl)methoxy]-6-nitrobenzonitrile
CID 90039462
2-bromo-1-methoxy-3-[(1R,3S)-3-methylcyclopentyl]oxybenzene
CID 170070408

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylcyclopentyl)oxy-6-nitrobenzonitrile?
The IUPAC name of 2-(3-methylcyclopentyl)oxy-6-nitrobenzonitrile (CID 67400110) is 2-(3-methylcyclopentyl)oxy-6-nitrobenzonitrile.
What is the SMILES notation for 2-(3-methylcyclopentyl)oxy-6-nitrobenzonitrile?
The canonical SMILES for 2-(3-methylcyclopentyl)oxy-6-nitrobenzonitrile is CC1CCC(Oc2cccc([N+](=O)[O-])c2C#N)C1.
What is the InChIKey of 2-(3-methylcyclopentyl)oxy-6-nitrobenzonitrile?
The InChIKey is MTKQORWMXMQQLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-9-5-6-10(7-9)18-13-4-2-3-12(15(16)17)11(13)8-14/h2-4,9-10H,5-7H2,1H3.
What are the key properties of 2-(3-methylcyclopentyl)oxy-6-nitrobenzonitrile?
2-(3-methylcyclopentyl)oxy-6-nitrobenzonitrile has a molecular weight of 246.27 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylcyclopentyl)oxy-6-nitrobenzonitrile is sourced from PubChem (CID 67400110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).