2-(cyanomethyl)-3-ethoxy-4-methoxybenzonitrile

C12H12N2O2 — CID 141262187

IUPAC2-(cyanomethyl)-3-ethoxy-4-methoxybenzonitrile
SMILESCCOc1c(OC)ccc(C#N)c1CC#N
InChIInChI=1S/C12H12N2O2/c1-3-16-12-10(6-7-13)9(8-14)4-5-11(12)15-2/h4-5H,3,6H2,1-2H3
InChIKeyIDRWMACZNRZANJ-UHFFFAOYSA-N
MW216.24 g/mol
LogP2.03
Rot. Bonds4

About 2-(cyanomethyl)-3-ethoxy-4-methoxybenzonitrile

2-(cyanomethyl)-3-ethoxy-4-methoxybenzonitrile (PubChem CID 141262187) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 2-(cyanomethyl)-3-ethoxy-4-methoxybenzonitrile.

Molecular Properties

Compound Name2-(cyanomethyl)-3-ethoxy-4-methoxybenzonitrile
PubChem CID141262187
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name2-(cyanomethyl)-3-ethoxy-4-methoxybenzonitrile
SMILESCCOc1c(OC)ccc(C#N)c1CC#N
InChIInChI=1S/C12H12N2O2/c1-3-16-12-10(6-7-13)9(8-14)4-5-11(12)15-2/h4-5H,3,6H2,1-2H3
InChIKeyIDRWMACZNRZANJ-UHFFFAOYSA-N
XLogP2.03
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(cyanomethyl)-3-methoxy-4-methylbenzonitrile
CID 171027165
4-amino-2-(cyanomethyl)-3-methoxybenzonitrile
CID 171013511
5,8-dimethoxynaphthalene-2,3-dicarbonitrile
CID 15323116
3,4-diethoxy-2-fluorobenzonitrile
CID 23093717
2-(2-ethyl-3,4-dimethoxyphenyl)acetonitrile
CID 14346520
2-(cyanomethyl)-3,4-difluorobenzonitrile
CID 130896726
2-ethoxybenzene-1,3-dicarbonitrile
CID 23083446
2-ethoxy-3-iodo-1,4-dimethoxybenzene
CID 118824660
2-ethyl-3-methoxybenzonitrile
CID 91882343
3-(cyanomethyl)-2-methoxy-4-(trifluoromethyl)benzonitrile
CID 171031340
2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)acetonitrile
CID 84778202
3-amino-2-(cyanomethyl)-6-methoxybenzonitrile
CID 171013182

Frequently Asked Questions

What is the IUPAC name of 2-(cyanomethyl)-3-ethoxy-4-methoxybenzonitrile?
The IUPAC name of 2-(cyanomethyl)-3-ethoxy-4-methoxybenzonitrile (CID 141262187) is 2-(cyanomethyl)-3-ethoxy-4-methoxybenzonitrile.
What is the SMILES notation for 2-(cyanomethyl)-3-ethoxy-4-methoxybenzonitrile?
The canonical SMILES for 2-(cyanomethyl)-3-ethoxy-4-methoxybenzonitrile is CCOc1c(OC)ccc(C#N)c1CC#N.
What is the InChIKey of 2-(cyanomethyl)-3-ethoxy-4-methoxybenzonitrile?
The InChIKey is IDRWMACZNRZANJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c1-3-16-12-10(6-7-13)9(8-14)4-5-11(12)15-2/h4-5H,3,6H2,1-2H3.
What are the key properties of 2-(cyanomethyl)-3-ethoxy-4-methoxybenzonitrile?
2-(cyanomethyl)-3-ethoxy-4-methoxybenzonitrile has a molecular weight of 216.24 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyanomethyl)-3-ethoxy-4-methoxybenzonitrile is sourced from PubChem (CID 141262187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).