5-(cyanomethyl)-2,3-dimethoxybenzonitrile

C11H10N2O2 — CID 117290768

IUPAC5-(cyanomethyl)-2,3-dimethoxybenzonitrile
SMILESCOc1cc(CC#N)cc(C#N)c1OC
InChIInChI=1S/C11H10N2O2/c1-14-10-6-8(3-4-12)5-9(7-13)11(10)15-2/h5-6H,3H2,1-2H3
InChIKeyYMGLQVQKLIOGRZ-UHFFFAOYSA-N
MW202.21 g/mol
LogP1.64
Rot. Bonds3

About 5-(cyanomethyl)-2,3-dimethoxybenzonitrile

5-(cyanomethyl)-2,3-dimethoxybenzonitrile (PubChem CID 117290768) has the molecular formula C11H10N2O2 and a molecular weight of 202.21 g/mol. Its IUPAC name is 5-(cyanomethyl)-2,3-dimethoxybenzonitrile.

Molecular Properties

Compound Name5-(cyanomethyl)-2,3-dimethoxybenzonitrile
PubChem CID117290768
Molecular FormulaC11H10N2O2
Molecular Weight202.21 g/mol
Exact Mass202.07
IUPAC Name5-(cyanomethyl)-2,3-dimethoxybenzonitrile
SMILESCOc1cc(CC#N)cc(C#N)c1OC
InChIInChI=1S/C11H10N2O2/c1-14-10-6-8(3-4-12)5-9(7-13)11(10)15-2/h5-6H,3H2,1-2H3
InChIKeyYMGLQVQKLIOGRZ-UHFFFAOYSA-N
XLogP1.64
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(aminomethyl)-2,3-dimethoxybenzonitrile
CID 117282956
2-(3-iodo-4,5-dimethoxyphenyl)acetonitrile
CID 15133320
2-(3-bromo-4,5-dimethoxyphenyl)acetonitrile
CID 54857282
2,3,4,5-tetramethoxybenzonitrile
CID 71368082
2-(3,4-dimethoxy-5-propylphenyl)acetonitrile
CID 19838260
4-(3-cyano-4,5-dimethoxyphenyl)butanoic acid
CID 117375550
2-(4-methoxy-3,5-dimethylphenyl)acetonitrile
CID 45091198
2-(3,5-diiodo-4-methoxyphenyl)acetonitrile
CID 90143526
2,3-dimethoxy-5-(pyrrolidin-2-ylmethyl)benzonitrile
CID 117368202
2-(4-isocyano-3,5-dimethoxyphenyl)acetonitrile
CID 177120940
2,5-dimethoxy-3,4-dimethylbenzonitrile
CID 117282326
4-(cyanomethyl)-2-methoxy-6-nitrobenzonitrile
CID 171031434

Frequently Asked Questions

What is the IUPAC name of 5-(cyanomethyl)-2,3-dimethoxybenzonitrile?
The IUPAC name of 5-(cyanomethyl)-2,3-dimethoxybenzonitrile (CID 117290768) is 5-(cyanomethyl)-2,3-dimethoxybenzonitrile.
What is the SMILES notation for 5-(cyanomethyl)-2,3-dimethoxybenzonitrile?
The canonical SMILES for 5-(cyanomethyl)-2,3-dimethoxybenzonitrile is COc1cc(CC#N)cc(C#N)c1OC.
What is the InChIKey of 5-(cyanomethyl)-2,3-dimethoxybenzonitrile?
The InChIKey is YMGLQVQKLIOGRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O2/c1-14-10-6-8(3-4-12)5-9(7-13)11(10)15-2/h5-6H,3H2,1-2H3.
What are the key properties of 5-(cyanomethyl)-2,3-dimethoxybenzonitrile?
5-(cyanomethyl)-2,3-dimethoxybenzonitrile has a molecular weight of 202.21 g/mol, XLogP of 1.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyanomethyl)-2,3-dimethoxybenzonitrile is sourced from PubChem (CID 117290768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).