6-(cyanomethylamino)-2,3-dimethoxybenzonitrile

C11H11N3O2 — CID 102169202

IUPAC6-(cyanomethylamino)-2,3-dimethoxybenzonitrile
SMILESCOc1ccc(NCC#N)c(C#N)c1OC
InChIInChI=1S/C11H11N3O2/c1-15-10-4-3-9(14-6-5-12)8(7-13)11(10)16-2/h3-4,14H,6H2,1-2H3
InChIKeyHNDUAIBDOJSULN-UHFFFAOYSA-N
MW217.23 g/mol
LogP1.51
Rot. Bonds4

About 6-(cyanomethylamino)-2,3-dimethoxybenzonitrile

6-(cyanomethylamino)-2,3-dimethoxybenzonitrile (PubChem CID 102169202) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is 6-(cyanomethylamino)-2,3-dimethoxybenzonitrile.

Molecular Properties

Compound Name6-(cyanomethylamino)-2,3-dimethoxybenzonitrile
PubChem CID102169202
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Name6-(cyanomethylamino)-2,3-dimethoxybenzonitrile
SMILESCOc1ccc(NCC#N)c(C#N)c1OC
InChIInChI=1S/C11H11N3O2/c1-15-10-4-3-9(14-6-5-12)8(7-13)11(10)16-2/h3-4,14H,6H2,1-2H3
InChIKeyHNDUAIBDOJSULN-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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Related Compounds

methyl 2-cyano-3,4-dimethoxybenzoate
CID 134647076
3-(2,4-dimethoxy-3-methylanilino)propanenitrile
CID 115230671
2-(4-chloro-2,5-dimethoxyanilino)acetonitrile
CID 28572786
CID 174527216
CID 174527216
2-(cyanomethylamino)-5-methoxybenzonitrile
CID 86711312
2-[(2,3,4-trimethoxyphenyl)methylamino]acetonitrile
CID 139371375
5,8-dimethoxynaphthalene-2,3-dicarbonitrile
CID 15323116
N-ethyl-3,4-dimethoxy-2-methylaniline
CID 143026741
N-(4-bromo-2-cyano-3-methoxyphenyl)formamide
CID 168651551
2,3-dimethoxynaphthalene-1-carbonitrile
CID 177120866
2-amino-6-bromo-3-methoxybenzonitrile
CID 82013372
2-[(2-chloro-3,4-dimethoxyphenyl)methylamino]benzonitrile
CID 63625849

Frequently Asked Questions

What is the IUPAC name of 6-(cyanomethylamino)-2,3-dimethoxybenzonitrile?
The IUPAC name of 6-(cyanomethylamino)-2,3-dimethoxybenzonitrile (CID 102169202) is 6-(cyanomethylamino)-2,3-dimethoxybenzonitrile.
What is the SMILES notation for 6-(cyanomethylamino)-2,3-dimethoxybenzonitrile?
The canonical SMILES for 6-(cyanomethylamino)-2,3-dimethoxybenzonitrile is COc1ccc(NCC#N)c(C#N)c1OC.
What is the InChIKey of 6-(cyanomethylamino)-2,3-dimethoxybenzonitrile?
The InChIKey is HNDUAIBDOJSULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2/c1-15-10-4-3-9(14-6-5-12)8(7-13)11(10)16-2/h3-4,14H,6H2,1-2H3.
What are the key properties of 6-(cyanomethylamino)-2,3-dimethoxybenzonitrile?
6-(cyanomethylamino)-2,3-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 6-(cyanomethylamino)-2,3-dimethoxybenzonitrile is sourced from PubChem (CID 102169202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).