2-isocyanato-2-[4-(methoxymethyl)phenyl]acetonitrile

C11H10N2O2 — CID 82884889

IUPAC2-isocyanato-2-[4-(methoxymethyl)phenyl]acetonitrile
SMILESCOCc1ccc(C(C#N)N=C=O)cc1
InChIInChI=1S/C11H10N2O2/c1-15-7-9-2-4-10(5-3-9)11(6-12)13-8-14/h2-5,11H,7H2,1H3
InChIKeyZHDVZSQQEURVLY-UHFFFAOYSA-N
MW202.21 g/mol
LogP1.73
Rot. Bonds4

About 2-isocyanato-2-[4-(methoxymethyl)phenyl]acetonitrile

2-isocyanato-2-[4-(methoxymethyl)phenyl]acetonitrile (PubChem CID 82884889) has the molecular formula C11H10N2O2 and a molecular weight of 202.21 g/mol. Its IUPAC name is 2-isocyanato-2-[4-(methoxymethyl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-isocyanato-2-[4-(methoxymethyl)phenyl]acetonitrile
PubChem CID82884889
Molecular FormulaC11H10N2O2
Molecular Weight202.21 g/mol
Exact Mass202.07
IUPAC Name2-isocyanato-2-[4-(methoxymethyl)phenyl]acetonitrile
SMILESCOCc1ccc(C(C#N)N=C=O)cc1
InChIInChI=1S/C11H10N2O2/c1-15-7-9-2-4-10(5-3-9)11(6-12)13-8-14/h2-5,11H,7H2,1H3
InChIKeyZHDVZSQQEURVLY-UHFFFAOYSA-N
XLogP1.73
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-isocyanato-2-[4-(methoxymethyl)phenyl]acetonitrile?
The IUPAC name of 2-isocyanato-2-[4-(methoxymethyl)phenyl]acetonitrile (CID 82884889) is 2-isocyanato-2-[4-(methoxymethyl)phenyl]acetonitrile.
What is the SMILES notation for 2-isocyanato-2-[4-(methoxymethyl)phenyl]acetonitrile?
The canonical SMILES for 2-isocyanato-2-[4-(methoxymethyl)phenyl]acetonitrile is COCc1ccc(C(C#N)N=C=O)cc1.
What is the InChIKey of 2-isocyanato-2-[4-(methoxymethyl)phenyl]acetonitrile?
The InChIKey is ZHDVZSQQEURVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O2/c1-15-7-9-2-4-10(5-3-9)11(6-12)13-8-14/h2-5,11H,7H2,1H3.
What are the key properties of 2-isocyanato-2-[4-(methoxymethyl)phenyl]acetonitrile?
2-isocyanato-2-[4-(methoxymethyl)phenyl]acetonitrile has a molecular weight of 202.21 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanato-2-[4-(methoxymethyl)phenyl]acetonitrile is sourced from PubChem (CID 82884889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).