1,3,3-trimethyl-2-methylideneindole-5-carbonitrile

C13H14N2 — CID 14453888

IUPAC1,3,3-trimethyl-2-methylideneindole-5-carbonitrile
SMILESC=C1N(C)c2ccc(C#N)cc2C1(C)C
InChIInChI=1S/C13H14N2/c1-9-13(2,3)11-7-10(8-14)5-6-12(11)15(9)4/h5-7H,1H2,2-4H3
InChIKeyWCCZCMXUUXNPNI-UHFFFAOYSA-N
MW198.27 g/mol
LogP2.80
Rot. Bonds

About 1,3,3-trimethyl-2-methylideneindole-5-carbonitrile

1,3,3-trimethyl-2-methylideneindole-5-carbonitrile (PubChem CID 14453888) has the molecular formula C13H14N2 and a molecular weight of 198.27 g/mol. Its IUPAC name is 1,3,3-trimethyl-2-methylideneindole-5-carbonitrile.

Molecular Properties

Compound Name1,3,3-trimethyl-2-methylideneindole-5-carbonitrile
PubChem CID14453888
Molecular FormulaC13H14N2
Molecular Weight198.27 g/mol
Exact Mass198.12
IUPAC Name1,3,3-trimethyl-2-methylideneindole-5-carbonitrile
SMILESC=C1N(C)c2ccc(C#N)cc2C1(C)C
InChIInChI=1S/C13H14N2/c1-9-13(2,3)11-7-10(8-14)5-6-12(11)15(9)4/h5-7H,1H2,2-4H3
InChIKeyWCCZCMXUUXNPNI-UHFFFAOYSA-N
XLogP2.80
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,3,3-trimethyl-2-methylideneindole-5-carbonitrile?
The IUPAC name of 1,3,3-trimethyl-2-methylideneindole-5-carbonitrile (CID 14453888) is 1,3,3-trimethyl-2-methylideneindole-5-carbonitrile.
What is the SMILES notation for 1,3,3-trimethyl-2-methylideneindole-5-carbonitrile?
The canonical SMILES for 1,3,3-trimethyl-2-methylideneindole-5-carbonitrile is C=C1N(C)c2ccc(C#N)cc2C1(C)C.
What is the InChIKey of 1,3,3-trimethyl-2-methylideneindole-5-carbonitrile?
The InChIKey is WCCZCMXUUXNPNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2/c1-9-13(2,3)11-7-10(8-14)5-6-12(11)15(9)4/h5-7H,1H2,2-4H3.
What are the key properties of 1,3,3-trimethyl-2-methylideneindole-5-carbonitrile?
1,3,3-trimethyl-2-methylideneindole-5-carbonitrile has a molecular weight of 198.27 g/mol, XLogP of 2.80, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3-trimethyl-2-methylideneindole-5-carbonitrile is sourced from PubChem (CID 14453888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).