2-(4',7'-dimethyl-2'-oxospiro[1,3-dioxolane-2,3'-indole]-1'-yl)acetonitrile

C14H14N2O3 — CID 9177945

IUPAC2-(4',7'-dimethyl-2'-oxospiro[1,3-dioxolane-2,3'-indole]-1'-yl)acetonitrile
SMILESCc1ccc(C)c2c1N(CC#N)C(=O)C21OCCO1
InChIInChI=1S/C14H14N2O3/c1-9-3-4-10(2)12-11(9)14(18-7-8-19-14)13(17)16(12)6-5-15/h3-4H,6-8H2,1-2H3
InChIKeyMWUKGCCEWLRQBM-UHFFFAOYSA-N
MW258.28 g/mol
LogP1.37
Rot. Bonds1

About 2-(4',7'-dimethyl-2'-oxospiro[1,3-dioxolane-2,3'-indole]-1'-yl)acetonitrile

2-(4',7'-dimethyl-2'-oxospiro[1,3-dioxolane-2,3'-indole]-1'-yl)acetonitrile (PubChem CID 9177945) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is 2-(4',7'-dimethyl-2'-oxospiro[1,3-dioxolane-2,3'-indole]-1'-yl)acetonitrile.

Molecular Properties

Compound Name2-(4',7'-dimethyl-2'-oxospiro[1,3-dioxolane-2,3'-indole]-1'-yl)acetonitrile
PubChem CID9177945
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Name2-(4',7'-dimethyl-2'-oxospiro[1,3-dioxolane-2,3'-indole]-1'-yl)acetonitrile
SMILESCc1ccc(C)c2c1N(CC#N)C(=O)C21OCCO1
InChIInChI=1S/C14H14N2O3/c1-9-3-4-10(2)12-11(9)14(18-7-8-19-14)13(17)16(12)6-5-15/h3-4H,6-8H2,1-2H3
InChIKeyMWUKGCCEWLRQBM-UHFFFAOYSA-N
XLogP1.37
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4',7'-dimethyl-2'-oxospiro[1,3-dioxolane-2,3'-indole]-1'-yl)acetonitrile?
The IUPAC name of 2-(4',7'-dimethyl-2'-oxospiro[1,3-dioxolane-2,3'-indole]-1'-yl)acetonitrile (CID 9177945) is 2-(4',7'-dimethyl-2'-oxospiro[1,3-dioxolane-2,3'-indole]-1'-yl)acetonitrile.
What is the SMILES notation for 2-(4',7'-dimethyl-2'-oxospiro[1,3-dioxolane-2,3'-indole]-1'-yl)acetonitrile?
The canonical SMILES for 2-(4',7'-dimethyl-2'-oxospiro[1,3-dioxolane-2,3'-indole]-1'-yl)acetonitrile is Cc1ccc(C)c2c1N(CC#N)C(=O)C21OCCO1.
What is the InChIKey of 2-(4',7'-dimethyl-2'-oxospiro[1,3-dioxolane-2,3'-indole]-1'-yl)acetonitrile?
The InChIKey is MWUKGCCEWLRQBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3/c1-9-3-4-10(2)12-11(9)14(18-7-8-19-14)13(17)16(12)6-5-15/h3-4H,6-8H2,1-2H3.
What are the key properties of 2-(4',7'-dimethyl-2'-oxospiro[1,3-dioxolane-2,3'-indole]-1'-yl)acetonitrile?
2-(4',7'-dimethyl-2'-oxospiro[1,3-dioxolane-2,3'-indole]-1'-yl)acetonitrile has a molecular weight of 258.28 g/mol, XLogP of 1.37, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4',7'-dimethyl-2'-oxospiro[1,3-dioxolane-2,3'-indole]-1'-yl)acetonitrile is sourced from PubChem (CID 9177945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).