N-(1,3-benzodioxol-5-yl)-1-cyanocyclohexane-1-carboxamide

C15H16N2O3 — CID 61459502

IUPACN-(1,3-benzodioxol-5-yl)-1-cyanocyclohexane-1-carboxamide
SMILESN#CC1(C(=O)Nc2ccc3c(c2)OCO3)CCCCC1
InChIInChI=1S/C15H16N2O3/c16-9-15(6-2-1-3-7-15)14(18)17-11-4-5-12-13(8-11)20-10-19-12/h4-5,8H,1-3,6-7,10H2,(H,17,18)
InChIKeyVDHQRSAGMPXLMA-UHFFFAOYSA-N
MW272.30 g/mol
LogP2.83
Rot. Bonds2

About N-(1,3-benzodioxol-5-yl)-1-cyanocyclohexane-1-carboxamide

N-(1,3-benzodioxol-5-yl)-1-cyanocyclohexane-1-carboxamide (PubChem CID 61459502) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-1-cyanocyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-1-cyanocyclohexane-1-carboxamide
PubChem CID61459502
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC NameN-(1,3-benzodioxol-5-yl)-1-cyanocyclohexane-1-carboxamide
SMILESN#CC1(C(=O)Nc2ccc3c(c2)OCO3)CCCCC1
InChIInChI=1S/C15H16N2O3/c16-9-15(6-2-1-3-7-15)14(18)17-11-4-5-12-13(8-11)20-10-19-12/h4-5,8H,1-3,6-7,10H2,(H,17,18)
InChIKeyVDHQRSAGMPXLMA-UHFFFAOYSA-N
XLogP2.83
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxamide
CID 51224356
1-cyano-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopentane-1-carboxamide
CID 37352833
N-[4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]phenyl]-1-cyanocyclopropane-1-carboxamide
CID 130203555
1-cyano-N-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
CID 80599421
1-cyano-N-(4-fluoro-3-methylphenyl)cyclohexane-1-carboxamide
CID 62812690
N-(1,3-benzodioxol-5-yl)-2-[1-(methylamino)cyclohexyl]acetamide
CID 65240483
N-(1,3-benzodioxol-5-yl)-1-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]cyclohexane-1-carboxamide
CID 4537265
2-[4-[(1-cyanocyclopentanecarbonyl)amino]-2-fluorophenyl]acetic acid
CID 122109738
1-cyano-N-(4-fluoro-3-nitrophenyl)cyclohexane-1-carboxamide
CID 60584373
N-(1,3-benzodioxol-5-yl)-1-[(2-thiophen-2-ylacetyl)amino]cyclohexane-1-carboxamide
CID 3575801
1-[[(Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxamide
CID 12005357
1-cyano-N-(4-iodophenyl)cyclobutane-1-carboxamide
CID 78995000

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-1-cyanocyclohexane-1-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-1-cyanocyclohexane-1-carboxamide (CID 61459502) is N-(1,3-benzodioxol-5-yl)-1-cyanocyclohexane-1-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-1-cyanocyclohexane-1-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-1-cyanocyclohexane-1-carboxamide is N#CC1(C(=O)Nc2ccc3c(c2)OCO3)CCCCC1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-1-cyanocyclohexane-1-carboxamide?
The InChIKey is VDHQRSAGMPXLMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c16-9-15(6-2-1-3-7-15)14(18)17-11-4-5-12-13(8-11)20-10-19-12/h4-5,8H,1-3,6-7,10H2,(H,17,18).
What are the key properties of N-(1,3-benzodioxol-5-yl)-1-cyanocyclohexane-1-carboxamide?
N-(1,3-benzodioxol-5-yl)-1-cyanocyclohexane-1-carboxamide has a molecular weight of 272.30 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-1-cyanocyclohexane-1-carboxamide is sourced from PubChem (CID 61459502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).