4-(oxolan-3-ylamino)benzene-1,2-dicarbonitrile

C12H11N3O — CID 107788481

IUPAC4-(oxolan-3-ylamino)benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(NC2CCOC2)cc1C#N
InChIInChI=1S/C12H11N3O/c13-6-9-1-2-11(5-10(9)7-14)15-12-3-4-16-8-12/h1-2,5,12,15H,3-4,8H2
InChIKeyGVBDDKPWRROSRA-UHFFFAOYSA-N
MW213.24 g/mol
LogP1.63
Rot. Bonds2

About 4-(oxolan-3-ylamino)benzene-1,2-dicarbonitrile

4-(oxolan-3-ylamino)benzene-1,2-dicarbonitrile (PubChem CID 107788481) has the molecular formula C12H11N3O and a molecular weight of 213.24 g/mol. Its IUPAC name is 4-(oxolan-3-ylamino)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-(oxolan-3-ylamino)benzene-1,2-dicarbonitrile
PubChem CID107788481
Molecular FormulaC12H11N3O
Molecular Weight213.24 g/mol
Exact Mass213.09
IUPAC Name4-(oxolan-3-ylamino)benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(NC2CCOC2)cc1C#N
InChIInChI=1S/C12H11N3O/c13-6-9-1-2-11(5-10(9)7-14)15-12-3-4-16-8-12/h1-2,5,12,15H,3-4,8H2
InChIKeyGVBDDKPWRROSRA-UHFFFAOYSA-N
XLogP1.63
TPSA68.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-5-(oxan-4-ylamino)benzonitrile
CID 162343078
2-methyl-4-(oxan-4-ylamino)benzonitrile
CID 81273340
4-(oxan-3-ylamino)-2-(trifluoromethyl)benzonitrile
CID 63361800
4-[(4-hydroxyoxolan-3-yl)amino]benzene-1,2-dicarbonitrile
CID 107789252
2-fluoro-5-(oxepan-4-ylamino)benzonitrile
CID 65079147
4-[[4-(trifluoromethyl)cyclohexyl]amino]benzene-1,2-dicarbonitrile
CID 107788404
N-(oxolan-3-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 63332139
4-(oxan-4-ylamino)benzonitrile
CID 43608433
N-(3,5-difluorophenyl)oxolan-3-amine
CID 63331468
4-[(3-ethylcyclohexyl)amino]benzene-1,2-dicarbonitrile
CID 107788181
N-(3-ethoxy-4-methylphenyl)oxolan-3-amine
CID 115744217
4-(oxolan-3-ylamino)benzenecarbothioamide
CID 80714281

Frequently Asked Questions

What is the IUPAC name of 4-(oxolan-3-ylamino)benzene-1,2-dicarbonitrile?
The IUPAC name of 4-(oxolan-3-ylamino)benzene-1,2-dicarbonitrile (CID 107788481) is 4-(oxolan-3-ylamino)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-(oxolan-3-ylamino)benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-(oxolan-3-ylamino)benzene-1,2-dicarbonitrile is N#Cc1ccc(NC2CCOC2)cc1C#N.
What is the InChIKey of 4-(oxolan-3-ylamino)benzene-1,2-dicarbonitrile?
The InChIKey is GVBDDKPWRROSRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O/c13-6-9-1-2-11(5-10(9)7-14)15-12-3-4-16-8-12/h1-2,5,12,15H,3-4,8H2.
What are the key properties of 4-(oxolan-3-ylamino)benzene-1,2-dicarbonitrile?
4-(oxolan-3-ylamino)benzene-1,2-dicarbonitrile has a molecular weight of 213.24 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxolan-3-ylamino)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 107788481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).