acetonitrile;4-chloro-7-(3-methylbutoxy)-2,3-dihydro-1H-isoindole

C15H21ClN2O — CID 19025824

IUPACacetonitrile;4-chloro-7-(3-methylbutoxy)-2,3-dihydro-1H-isoindole
SMILESCC#N.CC(C)CCOc1ccc(Cl)c2c1CNC2
InChIInChI=1S/C13H18ClNO.C2H3N/c1-9(2)5-6-16-13-4-3-12(14)10-7-15-8-11(10)13;1-2-3/h3-4,9,15H,5-8H2,1-2H3;1H3
InChIKeyMGDGPJHFQDRYLQ-UHFFFAOYSA-N
MW280.80 g/mol
LogP3.90
Rot. Bonds4

About acetonitrile;4-chloro-7-(3-methylbutoxy)-2,3-dihydro-1H-isoindole

acetonitrile;4-chloro-7-(3-methylbutoxy)-2,3-dihydro-1H-isoindole (PubChem CID 19025824) has the molecular formula C15H21ClN2O and a molecular weight of 280.80 g/mol. Its IUPAC name is acetonitrile;4-chloro-7-(3-methylbutoxy)-2,3-dihydro-1H-isoindole.

Molecular Properties

Compound Nameacetonitrile;4-chloro-7-(3-methylbutoxy)-2,3-dihydro-1H-isoindole
PubChem CID19025824
Molecular FormulaC15H21ClN2O
Molecular Weight280.80 g/mol
Exact Mass280.13
IUPAC Nameacetonitrile;4-chloro-7-(3-methylbutoxy)-2,3-dihydro-1H-isoindole
SMILESCC#N.CC(C)CCOc1ccc(Cl)c2c1CNC2
InChIInChI=1S/C13H18ClNO.C2H3N/c1-9(2)5-6-16-13-4-3-12(14)10-7-15-8-11(10)13;1-2-3/h3-4,9,15H,5-8H2,1-2H3;1H3
InChIKeyMGDGPJHFQDRYLQ-UHFFFAOYSA-N
XLogP3.90
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.80
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;4-chloro-7-(3-methylbutoxy)-2,3-dihydro-1H-isoindole?
The IUPAC name of acetonitrile;4-chloro-7-(3-methylbutoxy)-2,3-dihydro-1H-isoindole (CID 19025824) is acetonitrile;4-chloro-7-(3-methylbutoxy)-2,3-dihydro-1H-isoindole.
What is the SMILES notation for acetonitrile;4-chloro-7-(3-methylbutoxy)-2,3-dihydro-1H-isoindole?
The canonical SMILES for acetonitrile;4-chloro-7-(3-methylbutoxy)-2,3-dihydro-1H-isoindole is CC#N.CC(C)CCOc1ccc(Cl)c2c1CNC2.
What is the InChIKey of acetonitrile;4-chloro-7-(3-methylbutoxy)-2,3-dihydro-1H-isoindole?
The InChIKey is MGDGPJHFQDRYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO.C2H3N/c1-9(2)5-6-16-13-4-3-12(14)10-7-15-8-11(10)13;1-2-3/h3-4,9,15H,5-8H2,1-2H3;1H3.
What are the key properties of acetonitrile;4-chloro-7-(3-methylbutoxy)-2,3-dihydro-1H-isoindole?
acetonitrile;4-chloro-7-(3-methylbutoxy)-2,3-dihydro-1H-isoindole has a molecular weight of 280.80 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;4-chloro-7-(3-methylbutoxy)-2,3-dihydro-1H-isoindole is sourced from PubChem (CID 19025824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).