2-ethynyl-3,6-dimethylaniline;formonitrile

C11H12N2 — CID 174764870

IUPAC2-ethynyl-3,6-dimethylaniline;formonitrile
SMILESC#Cc1c(C)ccc(C)c1N.C#N
InChIInChI=1S/C10H11N.CHN/c1-4-9-7(2)5-6-8(3)10(9)11;1-2/h1,5-6H,11H2,2-3H3;1H
InChIKeyMKUNOXSBAVUMJC-UHFFFAOYSA-N
MW172.23 g/mol
LogP2.01
Rot. Bonds

About 2-ethynyl-3,6-dimethylaniline;formonitrile

2-ethynyl-3,6-dimethylaniline;formonitrile (PubChem CID 174764870) has the molecular formula C11H12N2 and a molecular weight of 172.23 g/mol. Its IUPAC name is 2-ethynyl-3,6-dimethylaniline;formonitrile.

Molecular Properties

Compound Name2-ethynyl-3,6-dimethylaniline;formonitrile
PubChem CID174764870
Molecular FormulaC11H12N2
Molecular Weight172.23 g/mol
Exact Mass172.10
IUPAC Name2-ethynyl-3,6-dimethylaniline;formonitrile
SMILESC#Cc1c(C)ccc(C)c1N.C#N
InChIInChI=1S/C10H11N.CHN/c1-4-9-7(2)5-6-8(3)10(9)11;1-2/h1,5-6H,11H2,2-3H3;1H
InChIKeyMKUNOXSBAVUMJC-UHFFFAOYSA-N
XLogP2.01
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethynyl-3,6-dimethylaniline;formonitrile?
The IUPAC name of 2-ethynyl-3,6-dimethylaniline;formonitrile (CID 174764870) is 2-ethynyl-3,6-dimethylaniline;formonitrile.
What is the SMILES notation for 2-ethynyl-3,6-dimethylaniline;formonitrile?
The canonical SMILES for 2-ethynyl-3,6-dimethylaniline;formonitrile is C#Cc1c(C)ccc(C)c1N.C#N.
What is the InChIKey of 2-ethynyl-3,6-dimethylaniline;formonitrile?
The InChIKey is MKUNOXSBAVUMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N.CHN/c1-4-9-7(2)5-6-8(3)10(9)11;1-2/h1,5-6H,11H2,2-3H3;1H.
What are the key properties of 2-ethynyl-3,6-dimethylaniline;formonitrile?
2-ethynyl-3,6-dimethylaniline;formonitrile has a molecular weight of 172.23 g/mol, XLogP of 2.01, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynyl-3,6-dimethylaniline;formonitrile is sourced from PubChem (CID 174764870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).