2-[3,5-bis(cyanomethyl)-2,4,6-trimethoxyphenyl]acetonitrile

C15H15N3O3 — CID 86065154

IUPAC2-[3,5-bis(cyanomethyl)-2,4,6-trimethoxyphenyl]acetonitrile
SMILESCOc1c(CC#N)c(OC)c(CC#N)c(OC)c1CC#N
InChIInChI=1S/C15H15N3O3/c1-19-13-10(4-7-16)14(20-2)12(6-9-18)15(21-3)11(13)5-8-17/h4-6H2,1-3H3
InChIKeyNTSZPJNTGCOLNT-UHFFFAOYSA-N
MW285.30 g/mol
LogP1.91
Rot. Bonds6

About 2-[3,5-bis(cyanomethyl)-2,4,6-trimethoxyphenyl]acetonitrile

2-[3,5-bis(cyanomethyl)-2,4,6-trimethoxyphenyl]acetonitrile (PubChem CID 86065154) has the molecular formula C15H15N3O3 and a molecular weight of 285.30 g/mol. Its IUPAC name is 2-[3,5-bis(cyanomethyl)-2,4,6-trimethoxyphenyl]acetonitrile.

Molecular Properties

Compound Name2-[3,5-bis(cyanomethyl)-2,4,6-trimethoxyphenyl]acetonitrile
PubChem CID86065154
Molecular FormulaC15H15N3O3
Molecular Weight285.30 g/mol
Exact Mass285.11
IUPAC Name2-[3,5-bis(cyanomethyl)-2,4,6-trimethoxyphenyl]acetonitrile
SMILESCOc1c(CC#N)c(OC)c(CC#N)c(OC)c1CC#N
InChIInChI=1S/C15H15N3O3/c1-19-13-10(4-7-16)14(20-2)12(6-9-18)15(21-3)11(13)5-8-17/h4-6H2,1-3H3
InChIKeyNTSZPJNTGCOLNT-UHFFFAOYSA-N
XLogP1.91
TPSA99.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2,4,5-trimethoxy-3,6-dimethylphenyl)acetonitrile
CID 125466854
2-(2-chloro-3,5,6-trimethoxyphenyl)acetonitrile
CID 117356095
2-(3-chloro-4-methoxy-2,5,6-trimethylphenyl)acetonitrile
CID 115110965
2-(2-chloro-6-methoxy-3,5-dimethylphenyl)acetonitrile
CID 84780993
2-(6-bromo-2,3,4-trimethoxyphenyl)acetonitrile
CID 84813475
2-(cyanomethyl)-3-methoxy-4-methylbenzonitrile
CID 171027165
4-amino-2-(cyanomethyl)-3-methoxybenzonitrile
CID 171013511
2-(5-chloro-2-methoxy-3,6-dimethylphenyl)acetonitrile
CID 84781042
2-(4-bromo-2-methoxy-3,6-dimethylphenyl)acetonitrile
CID 84804582
2-(6-chloro-3-iodo-2-methoxyphenyl)acetonitrile
CID 171003444
2-(4-iodo-2,6-dimethoxyphenyl)acetonitrile
CID 119002608
2-(4-methoxy-3,5-dimethylphenyl)acetonitrile
CID 45091198

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(cyanomethyl)-2,4,6-trimethoxyphenyl]acetonitrile?
The IUPAC name of 2-[3,5-bis(cyanomethyl)-2,4,6-trimethoxyphenyl]acetonitrile (CID 86065154) is 2-[3,5-bis(cyanomethyl)-2,4,6-trimethoxyphenyl]acetonitrile.
What is the SMILES notation for 2-[3,5-bis(cyanomethyl)-2,4,6-trimethoxyphenyl]acetonitrile?
The canonical SMILES for 2-[3,5-bis(cyanomethyl)-2,4,6-trimethoxyphenyl]acetonitrile is COc1c(CC#N)c(OC)c(CC#N)c(OC)c1CC#N.
What is the InChIKey of 2-[3,5-bis(cyanomethyl)-2,4,6-trimethoxyphenyl]acetonitrile?
The InChIKey is NTSZPJNTGCOLNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3/c1-19-13-10(4-7-16)14(20-2)12(6-9-18)15(21-3)11(13)5-8-17/h4-6H2,1-3H3.
What are the key properties of 2-[3,5-bis(cyanomethyl)-2,4,6-trimethoxyphenyl]acetonitrile?
2-[3,5-bis(cyanomethyl)-2,4,6-trimethoxyphenyl]acetonitrile has a molecular weight of 285.30 g/mol, XLogP of 1.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(cyanomethyl)-2,4,6-trimethoxyphenyl]acetonitrile is sourced from PubChem (CID 86065154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).