benzene-1,2-dicarbonitrile;3-methylaniline

C15H13N3 — CID 175575510

IUPACbenzene-1,2-dicarbonitrile;3-methylaniline
SMILESCc1cccc(N)c1.N#Cc1ccccc1C#N
InChIInChI=1S/C8H4N2.C7H9N/c9-5-7-3-1-2-4-8(7)6-10;1-6-3-2-4-7(8)5-6/h1-4H;2-5H,8H2,1H3
InChIKeyAYXBZSVLEVGGMP-UHFFFAOYSA-N
MW235.29 g/mol
LogP3.01
Rot. Bonds

About benzene-1,2-dicarbonitrile;3-methylaniline

benzene-1,2-dicarbonitrile;3-methylaniline (PubChem CID 175575510) has the molecular formula C15H13N3 and a molecular weight of 235.29 g/mol. Its IUPAC name is benzene-1,2-dicarbonitrile;3-methylaniline.

Molecular Properties

Compound Namebenzene-1,2-dicarbonitrile;3-methylaniline
PubChem CID175575510
Molecular FormulaC15H13N3
Molecular Weight235.29 g/mol
Exact Mass235.11
IUPAC Namebenzene-1,2-dicarbonitrile;3-methylaniline
SMILESCc1cccc(N)c1.N#Cc1ccccc1C#N
InChIInChI=1S/C8H4N2.C7H9N/c9-5-7-3-1-2-4-8(7)6-10;1-6-3-2-4-7(8)5-6/h1-4H;2-5H,8H2,1H3
InChIKeyAYXBZSVLEVGGMP-UHFFFAOYSA-N
XLogP3.01
TPSA73.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 53.01
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 benzene-1,2-dicarbonitrile;3-methylaniline?
The IUPAC name of benzene-1,2-dicarbonitrile;3-methylaniline (CID 175575510) is benzene-1,2-dicarbonitrile;3-methylaniline.
What is the SMILES notation for benzene-1,2-dicarbonitrile;3-methylaniline?
The canonical SMILES for benzene-1,2-dicarbonitrile;3-methylaniline is Cc1cccc(N)c1.N#Cc1ccccc1C#N.
What is the InChIKey of benzene-1,2-dicarbonitrile;3-methylaniline?
The InChIKey is AYXBZSVLEVGGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4N2.C7H9N/c9-5-7-3-1-2-4-8(7)6-10;1-6-3-2-4-7(8)5-6/h1-4H;2-5H,8H2,1H3.
What are the key properties of benzene-1,2-dicarbonitrile;3-methylaniline?
benzene-1,2-dicarbonitrile;3-methylaniline has a molecular weight of 235.29 g/mol, XLogP of 3.01, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,2-dicarbonitrile;3-methylaniline is sourced from PubChem (CID 175575510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).