2-amino-4,6-dimethylbenzene-1,3-dicarbonitrile

C10H9N3 — CID 598747

IUPAC2-amino-4,6-dimethylbenzene-1,3-dicarbonitrile
SMILESCc1cc(C)c(C#N)c(N)c1C#N
InChIInChI=1S/C10H9N3/c1-6-3-7(2)9(5-12)10(13)8(6)4-11/h3H,13H2,1-2H3
InChIKeyMMZNMKQTEGNFOB-UHFFFAOYSA-N
MW171.20 g/mol
LogP1.63
Rot. Bonds

About 2-amino-4,6-dimethylbenzene-1,3-dicarbonitrile

2-amino-4,6-dimethylbenzene-1,3-dicarbonitrile (PubChem CID 598747) has the molecular formula C10H9N3 and a molecular weight of 171.20 g/mol. Its IUPAC name is 2-amino-4,6-dimethylbenzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2-amino-4,6-dimethylbenzene-1,3-dicarbonitrile
PubChem CID598747
Molecular FormulaC10H9N3
Molecular Weight171.20 g/mol
Exact Mass171.08
IUPAC Name2-amino-4,6-dimethylbenzene-1,3-dicarbonitrile
SMILESCc1cc(C)c(C#N)c(N)c1C#N
InChIInChI=1S/C10H9N3/c1-6-3-7(2)9(5-12)10(13)8(6)4-11/h3H,13H2,1-2H3
InChIKeyMMZNMKQTEGNFOB-UHFFFAOYSA-N
XLogP1.63
TPSA73.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,4,5-Trimethylaniline
CID 8717
2-Methyl-1-naphthylamine
CID 16733
Benzenamine, 2,4,5-trimethyl-, hydrochloride (1:1)
CID 5284470
Benzenediamine, ar,ar-diethyl-ar-methyl-
CID 18695160
2,4-Diethyl-5-methyl-1,3-benzenediamine
CID 22419268
2,3,5,6-Tetramethyl-1,4-phenylenediamine
CID 76548
4-Amino-3,5-dimethylbenzonitrile
CID 278944
4-(4-Amino-2,5-dimethylbenzyl)-2,5-dimethylaniline
CID 220590
m-Toluidine, 2,6-diethyl-
CID 144235
2,6-Dimethyl-naphthalen-1-ylamine
CID 646819
3-(3-Amino-2,4-dimethylphenyl)-2,6-dimethylaniline
CID 2324891
2-Amino-5-methylbenzonitrile
CID 242778

Frequently Asked Questions

What is the IUPAC name of 2-amino-4,6-dimethylbenzene-1,3-dicarbonitrile?
The IUPAC name of 2-amino-4,6-dimethylbenzene-1,3-dicarbonitrile (CID 598747) is 2-amino-4,6-dimethylbenzene-1,3-dicarbonitrile.
What is the SMILES notation for 2-amino-4,6-dimethylbenzene-1,3-dicarbonitrile?
The canonical SMILES for 2-amino-4,6-dimethylbenzene-1,3-dicarbonitrile is Cc1cc(C)c(C#N)c(N)c1C#N.
What is the InChIKey of 2-amino-4,6-dimethylbenzene-1,3-dicarbonitrile?
The InChIKey is MMZNMKQTEGNFOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3/c1-6-3-7(2)9(5-12)10(13)8(6)4-11/h3H,13H2,1-2H3.
What are the key properties of 2-amino-4,6-dimethylbenzene-1,3-dicarbonitrile?
2-amino-4,6-dimethylbenzene-1,3-dicarbonitrile has a molecular weight of 171.20 g/mol, XLogP of 1.63, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4,6-dimethylbenzene-1,3-dicarbonitrile is sourced from PubChem (CID 598747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).