2-(9-benzyl-3-chlorocarbazol-4-yl)oxyacetonitrile

C21H15ClN2O — CID 18671666

IUPAC2-(9-benzyl-3-chlorocarbazol-4-yl)oxyacetonitrile
SMILESN#CCOc1c(Cl)ccc2c1c1ccccc1n2Cc1ccccc1
InChIInChI=1S/C21H15ClN2O/c22-17-10-11-19-20(21(17)25-13-12-23)16-8-4-5-9-18(16)24(19)14-15-6-2-1-3-7-15/h1-11H,13-14H2
InChIKeyOBKZDKRTDUCJEE-UHFFFAOYSA-N
MW346.82 g/mol
LogP5.40
Rot. Bonds4

About 2-(9-benzyl-3-chlorocarbazol-4-yl)oxyacetonitrile

2-(9-benzyl-3-chlorocarbazol-4-yl)oxyacetonitrile (PubChem CID 18671666) has the molecular formula C21H15ClN2O and a molecular weight of 346.82 g/mol. Its IUPAC name is 2-(9-benzyl-3-chlorocarbazol-4-yl)oxyacetonitrile.

Molecular Properties

Compound Name2-(9-benzyl-3-chlorocarbazol-4-yl)oxyacetonitrile
PubChem CID18671666
Molecular FormulaC21H15ClN2O
Molecular Weight346.82 g/mol
Exact Mass346.09
IUPAC Name2-(9-benzyl-3-chlorocarbazol-4-yl)oxyacetonitrile
SMILESN#CCOc1c(Cl)ccc2c1c1ccccc1n2Cc1ccccc1
InChIInChI=1S/C21H15ClN2O/c22-17-10-11-19-20(21(17)25-13-12-23)16-8-4-5-9-18(16)24(19)14-15-6-2-1-3-7-15/h1-11H,13-14H2
InChIKeyOBKZDKRTDUCJEE-UHFFFAOYSA-N
XLogP5.40
TPSA37.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.82
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(9-benzyl-3-chlorocarbazol-4-yl)oxyacetonitrile?
The IUPAC name of 2-(9-benzyl-3-chlorocarbazol-4-yl)oxyacetonitrile (CID 18671666) is 2-(9-benzyl-3-chlorocarbazol-4-yl)oxyacetonitrile.
What is the SMILES notation for 2-(9-benzyl-3-chlorocarbazol-4-yl)oxyacetonitrile?
The canonical SMILES for 2-(9-benzyl-3-chlorocarbazol-4-yl)oxyacetonitrile is N#CCOc1c(Cl)ccc2c1c1ccccc1n2Cc1ccccc1.
What is the InChIKey of 2-(9-benzyl-3-chlorocarbazol-4-yl)oxyacetonitrile?
The InChIKey is OBKZDKRTDUCJEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN2O/c22-17-10-11-19-20(21(17)25-13-12-23)16-8-4-5-9-18(16)24(19)14-15-6-2-1-3-7-15/h1-11H,13-14H2.
What are the key properties of 2-(9-benzyl-3-chlorocarbazol-4-yl)oxyacetonitrile?
2-(9-benzyl-3-chlorocarbazol-4-yl)oxyacetonitrile has a molecular weight of 346.82 g/mol, XLogP of 5.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-benzyl-3-chlorocarbazol-4-yl)oxyacetonitrile is sourced from PubChem (CID 18671666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).