2-amino-5-methylbenzonitrile;ethane-1,2-diimine

C10H12N4 — CID 145012496

IUPAC2-amino-5-methylbenzonitrile;ethane-1,2-diimine
SMILESCc1ccc(N)c(C#N)c1.[H]/N=C/C=N/[H]
InChIInChI=1S/C8H8N2.C2H4N2/c1-6-2-3-8(10)7(4-6)5-9;3-1-2-4/h2-4H,10H2,1H3;1-4H/b;3-1+,4-2+
InChIKeyULERZWPQJSHTHM-BZGZIVBQSA-N
MW188.23 g/mol
LogP1.73
Rot. Bonds1

About 2-amino-5-methylbenzonitrile;ethane-1,2-diimine

2-amino-5-methylbenzonitrile;ethane-1,2-diimine (PubChem CID 145012496) has the molecular formula C10H12N4 and a molecular weight of 188.23 g/mol. Its IUPAC name is 2-amino-5-methylbenzonitrile;ethane-1,2-diimine.

Molecular Properties

Compound Name2-amino-5-methylbenzonitrile;ethane-1,2-diimine
PubChem CID145012496
Molecular FormulaC10H12N4
Molecular Weight188.23 g/mol
Exact Mass188.11
IUPAC Name2-amino-5-methylbenzonitrile;ethane-1,2-diimine
SMILESCc1ccc(N)c(C#N)c1.[H]/N=C/C=N/[H]
InChIInChI=1S/C8H8N2.C2H4N2/c1-6-2-3-8(10)7(4-6)5-9;3-1-2-4/h2-4H,10H2,1H3;1-4H/b;3-1+,4-2+
InChIKeyULERZWPQJSHTHM-BZGZIVBQSA-N
XLogP1.73
TPSA97.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-methylbenzonitrile;ethane-1,2-diimine?
The IUPAC name of 2-amino-5-methylbenzonitrile;ethane-1,2-diimine (CID 145012496) is 2-amino-5-methylbenzonitrile;ethane-1,2-diimine.
What is the SMILES notation for 2-amino-5-methylbenzonitrile;ethane-1,2-diimine?
The canonical SMILES for 2-amino-5-methylbenzonitrile;ethane-1,2-diimine is Cc1ccc(N)c(C#N)c1.[H]/N=C/C=N/[H].
What is the InChIKey of 2-amino-5-methylbenzonitrile;ethane-1,2-diimine?
The InChIKey is ULERZWPQJSHTHM-BZGZIVBQSA-N. The full InChI is InChI=1S/C8H8N2.C2H4N2/c1-6-2-3-8(10)7(4-6)5-9;3-1-2-4/h2-4H,10H2,1H3;1-4H/b;3-1+,4-2+.
What are the key properties of 2-amino-5-methylbenzonitrile;ethane-1,2-diimine?
2-amino-5-methylbenzonitrile;ethane-1,2-diimine has a molecular weight of 188.23 g/mol, XLogP of 1.73, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-methylbenzonitrile;ethane-1,2-diimine is sourced from PubChem (CID 145012496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).