2-amino-4,5-dimethoxybenzonitrile

C9H10N2O2 — CID 735967

IUPAC2-amino-4,5-dimethoxybenzonitrile
SMILESCOc1cc(N)c(C#N)cc1OC
InChIInChI=1S/C9H10N2O2/c1-12-8-3-6(5-10)7(11)4-9(8)13-2/h3-4H,11H2,1-2H3
InChIKeyBJAYMNUBIULRMF-UHFFFAOYSA-N
MW178.19 g/mol
LogP1.16
Rot. Bonds2

About 2-amino-4,5-dimethoxybenzonitrile

2-amino-4,5-dimethoxybenzonitrile (PubChem CID 735967) has the molecular formula C9H10N2O2 and a molecular weight of 178.19 g/mol. Its IUPAC name is 2-amino-4,5-dimethoxybenzonitrile.

Molecular Properties

Compound Name2-amino-4,5-dimethoxybenzonitrile
PubChem CID735967
Molecular FormulaC9H10N2O2
Molecular Weight178.19 g/mol
Exact Mass178.07
IUPAC Name2-amino-4,5-dimethoxybenzonitrile
SMILESCOc1cc(N)c(C#N)cc1OC
InChIInChI=1S/C9H10N2O2/c1-12-8-3-6(5-10)7(11)4-9(8)13-2/h3-4H,11H2,1-2H3
InChIKeyBJAYMNUBIULRMF-UHFFFAOYSA-N
XLogP1.16
TPSA68.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-amino-4,5-dimethoxybenzonitrile?
The IUPAC name of 2-amino-4,5-dimethoxybenzonitrile (CID 735967) is 2-amino-4,5-dimethoxybenzonitrile.
What is the SMILES notation for 2-amino-4,5-dimethoxybenzonitrile?
The canonical SMILES for 2-amino-4,5-dimethoxybenzonitrile is COc1cc(N)c(C#N)cc1OC.
What is the InChIKey of 2-amino-4,5-dimethoxybenzonitrile?
The InChIKey is BJAYMNUBIULRMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O2/c1-12-8-3-6(5-10)7(11)4-9(8)13-2/h3-4H,11H2,1-2H3.
What are the key properties of 2-amino-4,5-dimethoxybenzonitrile?
2-amino-4,5-dimethoxybenzonitrile has a molecular weight of 178.19 g/mol, XLogP of 1.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4,5-dimethoxybenzonitrile is sourced from PubChem (CID 735967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).