2-amino-4-ethyl-5-methylbenzene-1,3-dicarbonitrile

C11H11N3 — CID 12997339

IUPAC2-amino-4-ethyl-5-methylbenzene-1,3-dicarbonitrile
SMILESCCc1c(C)cc(C#N)c(N)c1C#N
InChIInChI=1S/C11H11N3/c1-3-9-7(2)4-8(5-12)11(14)10(9)6-13/h4H,3,14H2,1-2H3
InChIKeyQFXFKVRTUVXIJH-UHFFFAOYSA-N
MW185.23 g/mol
LogP1.88
Rot. Bonds1

About 2-amino-4-ethyl-5-methylbenzene-1,3-dicarbonitrile

2-amino-4-ethyl-5-methylbenzene-1,3-dicarbonitrile (PubChem CID 12997339) has the molecular formula C11H11N3 and a molecular weight of 185.23 g/mol. Its IUPAC name is 2-amino-4-ethyl-5-methylbenzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2-amino-4-ethyl-5-methylbenzene-1,3-dicarbonitrile
PubChem CID12997339
Molecular FormulaC11H11N3
Molecular Weight185.23 g/mol
Exact Mass185.10
IUPAC Name2-amino-4-ethyl-5-methylbenzene-1,3-dicarbonitrile
SMILESCCc1c(C)cc(C#N)c(N)c1C#N
InChIInChI=1S/C11H11N3/c1-3-9-7(2)4-8(5-12)11(14)10(9)6-13/h4H,3,14H2,1-2H3
InChIKeyQFXFKVRTUVXIJH-UHFFFAOYSA-N
XLogP1.88
TPSA73.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.23
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-ethyl-5-methylbenzene-1,3-dicarbonitrile?
The IUPAC name of 2-amino-4-ethyl-5-methylbenzene-1,3-dicarbonitrile (CID 12997339) is 2-amino-4-ethyl-5-methylbenzene-1,3-dicarbonitrile.
What is the SMILES notation for 2-amino-4-ethyl-5-methylbenzene-1,3-dicarbonitrile?
The canonical SMILES for 2-amino-4-ethyl-5-methylbenzene-1,3-dicarbonitrile is CCc1c(C)cc(C#N)c(N)c1C#N.
What is the InChIKey of 2-amino-4-ethyl-5-methylbenzene-1,3-dicarbonitrile?
The InChIKey is QFXFKVRTUVXIJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3/c1-3-9-7(2)4-8(5-12)11(14)10(9)6-13/h4H,3,14H2,1-2H3.
What are the key properties of 2-amino-4-ethyl-5-methylbenzene-1,3-dicarbonitrile?
2-amino-4-ethyl-5-methylbenzene-1,3-dicarbonitrile has a molecular weight of 185.23 g/mol, XLogP of 1.88, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-ethyl-5-methylbenzene-1,3-dicarbonitrile is sourced from PubChem (CID 12997339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).