2,6-diamino-3-methylbenzonitrile

C8H9N3 — CID 19079945

IUPAC2,6-diamino-3-methylbenzonitrile
SMILESCc1ccc(N)c(C#N)c1N
InChIInChI=1S/C8H9N3/c1-5-2-3-7(10)6(4-9)8(5)11/h2-3H,10-11H2,1H3
InChIKeyQERZOKRMWWMPDM-UHFFFAOYSA-N
MW147.18 g/mol
LogP1.03
Rot. Bonds

About 2,6-diamino-3-methylbenzonitrile

2,6-diamino-3-methylbenzonitrile (PubChem CID 19079945) has the molecular formula C8H9N3 and a molecular weight of 147.18 g/mol. Its IUPAC name is 2,6-diamino-3-methylbenzonitrile.

Molecular Properties

Compound Name2,6-diamino-3-methylbenzonitrile
PubChem CID19079945
Molecular FormulaC8H9N3
Molecular Weight147.18 g/mol
Exact Mass147.08
IUPAC Name2,6-diamino-3-methylbenzonitrile
SMILESCc1ccc(N)c(C#N)c1N
InChIInChI=1S/C8H9N3/c1-5-2-3-7(10)6(4-9)8(5)11/h2-3H,10-11H2,1H3
InChIKeyQERZOKRMWWMPDM-UHFFFAOYSA-N
XLogP1.03
TPSA75.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.18
LogP ≤ 51.03
H-Bond Donors ≤ 52
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 2,6-diamino-3-methylbenzonitrile?
The IUPAC name of 2,6-diamino-3-methylbenzonitrile (CID 19079945) is 2,6-diamino-3-methylbenzonitrile.
What is the SMILES notation for 2,6-diamino-3-methylbenzonitrile?
The canonical SMILES for 2,6-diamino-3-methylbenzonitrile is Cc1ccc(N)c(C#N)c1N.
What is the InChIKey of 2,6-diamino-3-methylbenzonitrile?
The InChIKey is QERZOKRMWWMPDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3/c1-5-2-3-7(10)6(4-9)8(5)11/h2-3H,10-11H2,1H3.
What are the key properties of 2,6-diamino-3-methylbenzonitrile?
2,6-diamino-3-methylbenzonitrile has a molecular weight of 147.18 g/mol, XLogP of 1.03, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diamino-3-methylbenzonitrile is sourced from PubChem (CID 19079945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).