2-(4-isocyano-3,5-dimethoxyphenyl)acetonitrile

C11H10N2O2 — CID 177120940

IUPAC2-(4-isocyano-3,5-dimethoxyphenyl)acetonitrile
SMILES[C-]#[N+]c1c(OC)cc(CC#N)cc1OC
InChIInChI=1S/C11H10N2O2/c1-13-11-9(14-2)6-8(4-5-12)7-10(11)15-3/h6-7H,4H2,2-3H3
InChIKeyNZXHUOMAADIBDX-UHFFFAOYSA-N
MW202.21 g/mol
LogP2.32
Rot. Bonds3

About 2-(4-isocyano-3,5-dimethoxyphenyl)acetonitrile

2-(4-isocyano-3,5-dimethoxyphenyl)acetonitrile (PubChem CID 177120940) has the molecular formula C11H10N2O2 and a molecular weight of 202.21 g/mol. Its IUPAC name is 2-(4-isocyano-3,5-dimethoxyphenyl)acetonitrile.

Molecular Properties

Compound Name2-(4-isocyano-3,5-dimethoxyphenyl)acetonitrile
PubChem CID177120940
Molecular FormulaC11H10N2O2
Molecular Weight202.21 g/mol
Exact Mass202.07
IUPAC Name2-(4-isocyano-3,5-dimethoxyphenyl)acetonitrile
SMILES[C-]#[N+]c1c(OC)cc(CC#N)cc1OC
InChIInChI=1S/C11H10N2O2/c1-13-11-9(14-2)6-8(4-5-12)7-10(11)15-3/h6-7H,4H2,2-3H3
InChIKeyNZXHUOMAADIBDX-UHFFFAOYSA-N
XLogP2.32
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(ethoxymethyl)-2-isocyano-1,3-dimethoxybenzene
CID 177120895
2-(3-iodo-4,5-dimethoxyphenyl)acetonitrile
CID 15133320
5-(cyanomethyl)-2,3-dimethoxybenzonitrile
CID 117290768
2-(3-bromo-4,5-dimethoxyphenyl)acetonitrile
CID 54857282
2-(4-chloro-3-methoxy-5-methylphenyl)acetonitrile
CID 84773818
2-[3-(cyanomethyl)-5-methoxyphenyl]acetonitrile
CID 19746279
2-(3,4-dimethoxy-5-propylphenyl)acetonitrile
CID 19838260
4-(cyanomethyl)-2-methoxy-6-nitrobenzonitrile
CID 171031434
2-(4-hydroxy-3-methoxy-5-nitrophenyl)acetonitrile
CID 116987650
2-(4-butylsulfanyl-3,5-dimethoxyphenyl)acetonitrile
CID 44719636
2-(4-methoxy-3,5-dimethylphenyl)acetonitrile
CID 45091198
2-(4-formyl-3-methoxyphenyl)acetonitrile
CID 21348723

Frequently Asked Questions

What is the IUPAC name of 2-(4-isocyano-3,5-dimethoxyphenyl)acetonitrile?
The IUPAC name of 2-(4-isocyano-3,5-dimethoxyphenyl)acetonitrile (CID 177120940) is 2-(4-isocyano-3,5-dimethoxyphenyl)acetonitrile.
What is the SMILES notation for 2-(4-isocyano-3,5-dimethoxyphenyl)acetonitrile?
The canonical SMILES for 2-(4-isocyano-3,5-dimethoxyphenyl)acetonitrile is [C-]#[N+]c1c(OC)cc(CC#N)cc1OC.
What is the InChIKey of 2-(4-isocyano-3,5-dimethoxyphenyl)acetonitrile?
The InChIKey is NZXHUOMAADIBDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O2/c1-13-11-9(14-2)6-8(4-5-12)7-10(11)15-3/h6-7H,4H2,2-3H3.
What are the key properties of 2-(4-isocyano-3,5-dimethoxyphenyl)acetonitrile?
2-(4-isocyano-3,5-dimethoxyphenyl)acetonitrile has a molecular weight of 202.21 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-isocyano-3,5-dimethoxyphenyl)acetonitrile is sourced from PubChem (CID 177120940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).