1,5-dimethyl-3a,7a-dihydroindole-3-carbonitrile

C11H12N2 — CID 155132188

IUPAC1,5-dimethyl-3a,7a-dihydroindole-3-carbonitrile
SMILESCC1=CC2C(C#N)=CN(C)C2C=C1
InChIInChI=1S/C11H12N2/c1-8-3-4-11-10(5-8)9(6-12)7-13(11)2/h3-5,7,10-11H,1-2H3
InChIKeyXEVNBODXUUTXKH-UHFFFAOYSA-N
MW172.23 g/mol
LogP1.84
Rot. Bonds

About 1,5-dimethyl-3a,7a-dihydroindole-3-carbonitrile

1,5-dimethyl-3a,7a-dihydroindole-3-carbonitrile (PubChem CID 155132188) has the molecular formula C11H12N2 and a molecular weight of 172.23 g/mol. Its IUPAC name is 1,5-dimethyl-3a,7a-dihydroindole-3-carbonitrile.

Molecular Properties

Compound Name1,5-dimethyl-3a,7a-dihydroindole-3-carbonitrile
PubChem CID155132188
Molecular FormulaC11H12N2
Molecular Weight172.23 g/mol
Exact Mass172.10
IUPAC Name1,5-dimethyl-3a,7a-dihydroindole-3-carbonitrile
SMILESCC1=CC2C(C#N)=CN(C)C2C=C1
InChIInChI=1S/C11H12N2/c1-8-3-4-11-10(5-8)9(6-12)7-13(11)2/h3-5,7,10-11H,1-2H3
InChIKeyXEVNBODXUUTXKH-UHFFFAOYSA-N
XLogP1.84
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-3a,7a-dihydroindole-3-carbonitrile?
The IUPAC name of 1,5-dimethyl-3a,7a-dihydroindole-3-carbonitrile (CID 155132188) is 1,5-dimethyl-3a,7a-dihydroindole-3-carbonitrile.
What is the SMILES notation for 1,5-dimethyl-3a,7a-dihydroindole-3-carbonitrile?
The canonical SMILES for 1,5-dimethyl-3a,7a-dihydroindole-3-carbonitrile is CC1=CC2C(C#N)=CN(C)C2C=C1.
What is the InChIKey of 1,5-dimethyl-3a,7a-dihydroindole-3-carbonitrile?
The InChIKey is XEVNBODXUUTXKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2/c1-8-3-4-11-10(5-8)9(6-12)7-13(11)2/h3-5,7,10-11H,1-2H3.
What are the key properties of 1,5-dimethyl-3a,7a-dihydroindole-3-carbonitrile?
1,5-dimethyl-3a,7a-dihydroindole-3-carbonitrile has a molecular weight of 172.23 g/mol, XLogP of 1.84, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-3a,7a-dihydroindole-3-carbonitrile is sourced from PubChem (CID 155132188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).