2-(cyanomethyl)-3-formyl-5-methoxybenzonitrile

C11H8N2O2 — CID 131611253

IUPAC2-(cyanomethyl)-3-formyl-5-methoxybenzonitrile
SMILESCOc1cc(C#N)c(CC#N)c(C=O)c1
InChIInChI=1S/C11H8N2O2/c1-15-10-4-8(6-13)11(2-3-12)9(5-10)7-14/h4-5,7H,2H2,1H3
InChIKeyYZWKRWLQONLWFH-UHFFFAOYSA-N
MW200.20 g/mol
LogP1.45
Rot. Bonds3

About 2-(cyanomethyl)-3-formyl-5-methoxybenzonitrile

2-(cyanomethyl)-3-formyl-5-methoxybenzonitrile (PubChem CID 131611253) has the molecular formula C11H8N2O2 and a molecular weight of 200.20 g/mol. Its IUPAC name is 2-(cyanomethyl)-3-formyl-5-methoxybenzonitrile.

Molecular Properties

Compound Name2-(cyanomethyl)-3-formyl-5-methoxybenzonitrile
PubChem CID131611253
Molecular FormulaC11H8N2O2
Molecular Weight200.20 g/mol
Exact Mass200.06
IUPAC Name2-(cyanomethyl)-3-formyl-5-methoxybenzonitrile
SMILESCOc1cc(C#N)c(CC#N)c(C=O)c1
InChIInChI=1S/C11H8N2O2/c1-15-10-4-8(6-13)11(2-3-12)9(5-10)7-14/h4-5,7H,2H2,1H3
InChIKeyYZWKRWLQONLWFH-UHFFFAOYSA-N
XLogP1.45
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.20
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-(2-formyl-4-methoxyphenyl)acetonitrile
CID 55265214
2-(2,6-difluoro-4-methoxyphenyl)acetonitrile
CID 3869500
ethyl 2-[2-cyano-6-formyl-4-(trifluoromethoxy)phenyl]acetate
CID 134654296
2-(bromomethyl)-3-chloro-5-methoxybenzonitrile
CID 171015694
2-(hydroxymethyl)-3-iodo-5-methoxybenzonitrile
CID 131284997
3-fluoro-2-(hydroxymethyl)-5-methoxybenzonitrile
CID 131297257
4-(cyanomethyl)-2-formyl-5-methylbenzonitrile
CID 171018460
2-[3-(cyanomethyl)-5-methoxyphenyl]acetonitrile
CID 19746279
3-(2-chloroacetyl)-2-formyl-5-methoxybenzonitrile
CID 171016296
3-cyano-2-formyl-5-methoxybenzamide
CID 171013166
2-(4-formyl-3-methoxyphenyl)acetonitrile
CID 21348723
3,4-diformyl-2-methoxybenzonitrile
CID 171028234

Frequently Asked Questions

What is the IUPAC name of 2-(cyanomethyl)-3-formyl-5-methoxybenzonitrile?
The IUPAC name of 2-(cyanomethyl)-3-formyl-5-methoxybenzonitrile (CID 131611253) is 2-(cyanomethyl)-3-formyl-5-methoxybenzonitrile.
What is the SMILES notation for 2-(cyanomethyl)-3-formyl-5-methoxybenzonitrile?
The canonical SMILES for 2-(cyanomethyl)-3-formyl-5-methoxybenzonitrile is COc1cc(C#N)c(CC#N)c(C=O)c1.
What is the InChIKey of 2-(cyanomethyl)-3-formyl-5-methoxybenzonitrile?
The InChIKey is YZWKRWLQONLWFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O2/c1-15-10-4-8(6-13)11(2-3-12)9(5-10)7-14/h4-5,7H,2H2,1H3.
What are the key properties of 2-(cyanomethyl)-3-formyl-5-methoxybenzonitrile?
2-(cyanomethyl)-3-formyl-5-methoxybenzonitrile has a molecular weight of 200.20 g/mol, XLogP of 1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyanomethyl)-3-formyl-5-methoxybenzonitrile is sourced from PubChem (CID 131611253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).