4-[methyl(propan-2-yl)amino]benzene-1,2-dicarbonitrile

C12H13N3 — CID 11528530

IUPAC4-[methyl(propan-2-yl)amino]benzene-1,2-dicarbonitrile
SMILESCC(C)N(C)c1ccc(C#N)c(C#N)c1
InChIInChI=1S/C12H13N3/c1-9(2)15(3)12-5-4-10(7-13)11(6-12)8-14/h4-6,9H,1-3H3
InChIKeyXVAYEDJVAZUSQV-UHFFFAOYSA-N
MW199.26 g/mol
LogP2.27
Rot. Bonds2

About 4-[methyl(propan-2-yl)amino]benzene-1,2-dicarbonitrile

4-[methyl(propan-2-yl)amino]benzene-1,2-dicarbonitrile (PubChem CID 11528530) has the molecular formula C12H13N3 and a molecular weight of 199.26 g/mol. Its IUPAC name is 4-[methyl(propan-2-yl)amino]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-[methyl(propan-2-yl)amino]benzene-1,2-dicarbonitrile
PubChem CID11528530
Molecular FormulaC12H13N3
Molecular Weight199.26 g/mol
Exact Mass199.11
IUPAC Name4-[methyl(propan-2-yl)amino]benzene-1,2-dicarbonitrile
SMILESCC(C)N(C)c1ccc(C#N)c(C#N)c1
InChIInChI=1S/C12H13N3/c1-9(2)15(3)12-5-4-10(7-13)11(6-12)8-14/h4-6,9H,1-3H3
InChIKeyXVAYEDJVAZUSQV-UHFFFAOYSA-N
XLogP2.27
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.26
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[methyl(propan-2-yl)amino]benzene-1,2-dicarbonitrile?
The IUPAC name of 4-[methyl(propan-2-yl)amino]benzene-1,2-dicarbonitrile (CID 11528530) is 4-[methyl(propan-2-yl)amino]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-[methyl(propan-2-yl)amino]benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-[methyl(propan-2-yl)amino]benzene-1,2-dicarbonitrile is CC(C)N(C)c1ccc(C#N)c(C#N)c1.
What is the InChIKey of 4-[methyl(propan-2-yl)amino]benzene-1,2-dicarbonitrile?
The InChIKey is XVAYEDJVAZUSQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3/c1-9(2)15(3)12-5-4-10(7-13)11(6-12)8-14/h4-6,9H,1-3H3.
What are the key properties of 4-[methyl(propan-2-yl)amino]benzene-1,2-dicarbonitrile?
4-[methyl(propan-2-yl)amino]benzene-1,2-dicarbonitrile has a molecular weight of 199.26 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl(propan-2-yl)amino]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 11528530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).