2,2-dimethoxy-2-(2,3,4-trimethoxyphenyl)acetonitrile

C13H17NO5 — CID 70447314

IUPAC2,2-dimethoxy-2-(2,3,4-trimethoxyphenyl)acetonitrile
SMILESCOc1ccc(C(C#N)(OC)OC)c(OC)c1OC
InChIInChI=1S/C13H17NO5/c1-15-10-7-6-9(11(16-2)12(10)17-3)13(8-14,18-4)19-5/h6-7H,1-5H3
InChIKeyIJESFIDTXLTSJX-UHFFFAOYSA-N
MW267.28 g/mol
LogP1.68
Rot. Bonds6

About 2,2-dimethoxy-2-(2,3,4-trimethoxyphenyl)acetonitrile

2,2-dimethoxy-2-(2,3,4-trimethoxyphenyl)acetonitrile (PubChem CID 70447314) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is 2,2-dimethoxy-2-(2,3,4-trimethoxyphenyl)acetonitrile.

Molecular Properties

Compound Name2,2-dimethoxy-2-(2,3,4-trimethoxyphenyl)acetonitrile
PubChem CID70447314
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Name2,2-dimethoxy-2-(2,3,4-trimethoxyphenyl)acetonitrile
SMILESCOc1ccc(C(C#N)(OC)OC)c(OC)c1OC
InChIInChI=1S/C13H17NO5/c1-15-10-7-6-9(11(16-2)12(10)17-3)13(8-14,18-4)19-5/h6-7H,1-5H3
InChIKeyIJESFIDTXLTSJX-UHFFFAOYSA-N
XLogP1.68
TPSA69.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromo-2-methylbutan-2-yl)-2,3,4-trimethoxybenzene
CID 79837541
3-methyl-3-(2,3,4-trimethoxyphenyl)butan-1-ol
CID 79837719
(2R)-5-[decyl(methyl)amino]-2-propan-2-yl-2-(2,3,4-trimethoxyphenyl)pentanenitrile
CID 177443653
1,2,3-trimethoxy-4-(2-methyl-4-phenylbut-3-yn-2-yl)benzene
CID 46856212
5,8-dimethoxynaphthalene-2,3-dicarbonitrile
CID 15323116
3-(2,3,4-trimethoxyphenyl)prop-2-ynenitrile
CID 116791053
1,1,1-trifluoro-3-methyl-3-(2,3,4-trimethoxyphenyl)butan-2-amine
CID 132588707
3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile
CID 67201767
5-[2-cyclohexylethyl(methyl)amino]-2-propan-2-yl-2-(2,3,4-trimethoxyphenyl)pentanenitrile
CID 10455395
(2S)-2-[[dimethoxy-(2,3,4-trimethoxyphenyl)methyl]amino]-3-methylbutanoic acid
CID 54108700
2-[(2,3,4-trimethoxyphenyl)methylamino]acetonitrile
CID 139371375
[2,4-dimethoxy-3-(methylamino)phenyl]-iodo-(2,3,4-trimethoxyphenyl)methanol
CID 126606770

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethoxy-2-(2,3,4-trimethoxyphenyl)acetonitrile?
The IUPAC name of 2,2-dimethoxy-2-(2,3,4-trimethoxyphenyl)acetonitrile (CID 70447314) is 2,2-dimethoxy-2-(2,3,4-trimethoxyphenyl)acetonitrile.
What is the SMILES notation for 2,2-dimethoxy-2-(2,3,4-trimethoxyphenyl)acetonitrile?
The canonical SMILES for 2,2-dimethoxy-2-(2,3,4-trimethoxyphenyl)acetonitrile is COc1ccc(C(C#N)(OC)OC)c(OC)c1OC.
What is the InChIKey of 2,2-dimethoxy-2-(2,3,4-trimethoxyphenyl)acetonitrile?
The InChIKey is IJESFIDTXLTSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5/c1-15-10-7-6-9(11(16-2)12(10)17-3)13(8-14,18-4)19-5/h6-7H,1-5H3.
What are the key properties of 2,2-dimethoxy-2-(2,3,4-trimethoxyphenyl)acetonitrile?
2,2-dimethoxy-2-(2,3,4-trimethoxyphenyl)acetonitrile has a molecular weight of 267.28 g/mol, XLogP of 1.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethoxy-2-(2,3,4-trimethoxyphenyl)acetonitrile is sourced from PubChem (CID 70447314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).