2-(1,3-benzodioxol-5-ylamino)cyclopentane-1-carbonitrile

C13H14N2O2 — CID 62741289

IUPAC2-(1,3-benzodioxol-5-ylamino)cyclopentane-1-carbonitrile
SMILESN#CC1CCCC1Nc1ccc2c(c1)OCO2
InChIInChI=1S/C13H14N2O2/c14-7-9-2-1-3-11(9)15-10-4-5-12-13(6-10)17-8-16-12/h4-6,9,11,15H,1-3,8H2
InChIKeyARVAZTBRPMBILA-UHFFFAOYSA-N
MW230.27 g/mol
LogP2.52
Rot. Bonds2

About 2-(1,3-benzodioxol-5-ylamino)cyclopentane-1-carbonitrile

2-(1,3-benzodioxol-5-ylamino)cyclopentane-1-carbonitrile (PubChem CID 62741289) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylamino)cyclopentane-1-carbonitrile.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylamino)cyclopentane-1-carbonitrile
PubChem CID62741289
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name2-(1,3-benzodioxol-5-ylamino)cyclopentane-1-carbonitrile
SMILESN#CC1CCCC1Nc1ccc2c(c1)OCO2
InChIInChI=1S/C13H14N2O2/c14-7-9-2-1-3-11(9)15-10-4-5-12-13(6-10)17-8-16-12/h4-6,9,11,15H,1-3,8H2
InChIKeyARVAZTBRPMBILA-UHFFFAOYSA-N
XLogP2.52
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

trans-(1S,2S)-2-(1,3-benzodioxol-5-ylamino)cyclohexan-1-ol
CID 102730964
4-[(2-cyanocyclopentyl)amino]benzene-1,2-dicarbonitrile
CID 114001765
2-(3-chloro-4-fluoroanilino)cyclopentane-1-carbonitrile
CID 83107962
N-(8-tricyclo[5.2.1.02,6]decanyl)-1,3-benzodioxol-5-amine
CID 43503205
N-(2-pyrrolidin-2-ylcyclopentyl)-1,3-benzodioxol-5-amine
CID 79536079
2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)cyclopentan-1-ol
CID 60886680
2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)cyclopentane-1-carbonitrile
CID 55152539
2-(3-bromo-4-fluoroanilino)cycloheptane-1-carbonitrile
CID 104777727
2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)cyclohexan-1-ol
CID 60886931
2-(3-chloroanilino)cycloheptane-1-carbonitrile
CID 62743508
2-(4-methoxy-3-methylanilino)cyclohexane-1-carbonitrile
CID 62741164
N-(2-methylcyclohexyl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43193591

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylamino)cyclopentane-1-carbonitrile?
The IUPAC name of 2-(1,3-benzodioxol-5-ylamino)cyclopentane-1-carbonitrile (CID 62741289) is 2-(1,3-benzodioxol-5-ylamino)cyclopentane-1-carbonitrile.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylamino)cyclopentane-1-carbonitrile?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylamino)cyclopentane-1-carbonitrile is N#CC1CCCC1Nc1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylamino)cyclopentane-1-carbonitrile?
The InChIKey is ARVAZTBRPMBILA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c14-7-9-2-1-3-11(9)15-10-4-5-12-13(6-10)17-8-16-12/h4-6,9,11,15H,1-3,8H2.
What are the key properties of 2-(1,3-benzodioxol-5-ylamino)cyclopentane-1-carbonitrile?
2-(1,3-benzodioxol-5-ylamino)cyclopentane-1-carbonitrile has a molecular weight of 230.27 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylamino)cyclopentane-1-carbonitrile is sourced from PubChem (CID 62741289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).