3-[2-(2-methylphenyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl]propanenitrile

C19H17N3O2 — CID 94748994

IUPAC3-[2-(2-methylphenyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl]propanenitrile
SMILESCc1ccccc1-c1nc2cc3c(cc2n1CCC#N)OCCO3
InChIInChI=1S/C19H17N3O2/c1-13-5-2-3-6-14(13)19-21-15-11-17-18(24-10-9-23-17)12-16(15)22(19)8-4-7-20/h2-3,5-6,11-12H,4,8-10H2,1H3
InChIKeyFMPPEYVRXRFAPV-UHFFFAOYSA-N
MW319.36 g/mol
LogP3.70
Rot. Bonds3

About 3-[2-(2-methylphenyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl]propanenitrile

3-[2-(2-methylphenyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl]propanenitrile (PubChem CID 94748994) has the molecular formula C19H17N3O2 and a molecular weight of 319.36 g/mol. Its IUPAC name is 3-[2-(2-methylphenyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl]propanenitrile.

Molecular Properties

Compound Name3-[2-(2-methylphenyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl]propanenitrile
PubChem CID94748994
Molecular FormulaC19H17N3O2
Molecular Weight319.36 g/mol
Exact Mass319.13
IUPAC Name3-[2-(2-methylphenyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl]propanenitrile
SMILESCc1ccccc1-c1nc2cc3c(cc2n1CCC#N)OCCO3
InChIInChI=1S/C19H17N3O2/c1-13-5-2-3-6-14(13)19-21-15-11-17-18(24-10-9-23-17)12-16(15)22(19)8-4-7-20/h2-3,5-6,11-12H,4,8-10H2,1H3
InChIKeyFMPPEYVRXRFAPV-UHFFFAOYSA-N
XLogP3.70
TPSA60.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[5,6-dimethoxy-2-(2-methylphenyl)benzimidazol-1-yl]propanenitrile
CID 94748439
3-(2-propan-2-yl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)propanenitrile
CID 82145847
2-[2-(2-fluorophenyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl]ethanamine
CID 94749003
3-[6-(4-fluorophenyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]propanenitrile
CID 94748714
3-[2-(2-fluorophenyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl]propan-1-ol
CID 82149624
4-(2-propan-2-yl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)butanenitrile
CID 82150513
3-(6-benzyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)propanenitrile
CID 82145710
3-[5,6-dimethyl-2-(4-methylphenyl)benzimidazol-1-yl]propanenitrile
CID 82145204
4-[(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl)sulfanyl]butanenitrile
CID 84617164
4-[6-(4-fluorophenyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]butanenitrile
CID 82150504
4-[5,6-difluoro-2-(2-fluorophenyl)benzimidazol-1-yl]butanenitrile
CID 94757427
2-[2-(4-methoxyphenyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl]ethanol
CID 82149438

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methylphenyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl]propanenitrile?
The IUPAC name of 3-[2-(2-methylphenyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl]propanenitrile (CID 94748994) is 3-[2-(2-methylphenyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl]propanenitrile.
What is the SMILES notation for 3-[2-(2-methylphenyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl]propanenitrile?
The canonical SMILES for 3-[2-(2-methylphenyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl]propanenitrile is Cc1ccccc1-c1nc2cc3c(cc2n1CCC#N)OCCO3.
What is the InChIKey of 3-[2-(2-methylphenyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl]propanenitrile?
The InChIKey is FMPPEYVRXRFAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O2/c1-13-5-2-3-6-14(13)19-21-15-11-17-18(24-10-9-23-17)12-16(15)22(19)8-4-7-20/h2-3,5-6,11-12H,4,8-10H2,1H3.
What are the key properties of 3-[2-(2-methylphenyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl]propanenitrile?
3-[2-(2-methylphenyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl]propanenitrile has a molecular weight of 319.36 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methylphenyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl]propanenitrile is sourced from PubChem (CID 94748994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).