2-(cyanomethylamino)-4,5-dimethoxybenzonitrile

C11H11N3O2 — CID 86278442

IUPAC2-(cyanomethylamino)-4,5-dimethoxybenzonitrile
SMILESCOc1cc(C#N)c(NCC#N)cc1OC
InChIInChI=1S/C11H11N3O2/c1-15-10-5-8(7-13)9(14-4-3-12)6-11(10)16-2/h5-6,14H,4H2,1-2H3
InChIKeyKNFWEPOSNNNICI-UHFFFAOYSA-N
MW217.23 g/mol
LogP1.51
Rot. Bonds4

About 2-(cyanomethylamino)-4,5-dimethoxybenzonitrile

2-(cyanomethylamino)-4,5-dimethoxybenzonitrile (PubChem CID 86278442) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is 2-(cyanomethylamino)-4,5-dimethoxybenzonitrile.

Molecular Properties

Compound Name2-(cyanomethylamino)-4,5-dimethoxybenzonitrile
PubChem CID86278442
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Name2-(cyanomethylamino)-4,5-dimethoxybenzonitrile
SMILESCOc1cc(C#N)c(NCC#N)cc1OC
InChIInChI=1S/C11H11N3O2/c1-15-10-5-8(7-13)9(14-4-3-12)6-11(10)16-2/h5-6,14H,4H2,1-2H3
InChIKeyKNFWEPOSNNNICI-UHFFFAOYSA-N
XLogP1.51
TPSA78.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(cyanomethylamino)-4,5-dimethoxybenzonitrile?
The IUPAC name of 2-(cyanomethylamino)-4,5-dimethoxybenzonitrile (CID 86278442) is 2-(cyanomethylamino)-4,5-dimethoxybenzonitrile.
What is the SMILES notation for 2-(cyanomethylamino)-4,5-dimethoxybenzonitrile?
The canonical SMILES for 2-(cyanomethylamino)-4,5-dimethoxybenzonitrile is COc1cc(C#N)c(NCC#N)cc1OC.
What is the InChIKey of 2-(cyanomethylamino)-4,5-dimethoxybenzonitrile?
The InChIKey is KNFWEPOSNNNICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2/c1-15-10-5-8(7-13)9(14-4-3-12)6-11(10)16-2/h5-6,14H,4H2,1-2H3.
What are the key properties of 2-(cyanomethylamino)-4,5-dimethoxybenzonitrile?
2-(cyanomethylamino)-4,5-dimethoxybenzonitrile has a molecular weight of 217.23 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyanomethylamino)-4,5-dimethoxybenzonitrile is sourced from PubChem (CID 86278442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).