3-[9-[5-(chloromethyl)oxolan-2-yl]carbazol-3-yl]propanenitrile

C20H19ClN2O — CID 143879012

IUPAC3-[9-[5-(chloromethyl)oxolan-2-yl]carbazol-3-yl]propanenitrile
SMILESN#CCCc1ccc2c(c1)c1ccccc1n2C1CCC(CCl)O1
InChIInChI=1S/C20H19ClN2O/c21-13-15-8-10-20(24-15)23-18-6-2-1-5-16(18)17-12-14(4-3-11-22)7-9-19(17)23/h1-2,5-7,9,12,15,20H,3-4,8,10,13H2
InChIKeyJYLDDTVFMFOASP-UHFFFAOYSA-N
MW338.84 g/mol
LogP5.17
Rot. Bonds4

About 3-[9-[5-(chloromethyl)oxolan-2-yl]carbazol-3-yl]propanenitrile

3-[9-[5-(chloromethyl)oxolan-2-yl]carbazol-3-yl]propanenitrile (PubChem CID 143879012) has the molecular formula C20H19ClN2O and a molecular weight of 338.84 g/mol. Its IUPAC name is 3-[9-[5-(chloromethyl)oxolan-2-yl]carbazol-3-yl]propanenitrile.

Molecular Properties

Compound Name3-[9-[5-(chloromethyl)oxolan-2-yl]carbazol-3-yl]propanenitrile
PubChem CID143879012
Molecular FormulaC20H19ClN2O
Molecular Weight338.84 g/mol
Exact Mass338.12
IUPAC Name3-[9-[5-(chloromethyl)oxolan-2-yl]carbazol-3-yl]propanenitrile
SMILESN#CCCc1ccc2c(c1)c1ccccc1n2C1CCC(CCl)O1
InChIInChI=1S/C20H19ClN2O/c21-13-15-8-10-20(24-15)23-18-6-2-1-5-16(18)17-12-14(4-3-11-22)7-9-19(17)23/h1-2,5-7,9,12,15,20H,3-4,8,10,13H2
InChIKeyJYLDDTVFMFOASP-UHFFFAOYSA-N
XLogP5.17
TPSA37.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.84
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[9-[5-(chloromethyl)oxolan-2-yl]carbazol-3-yl]propanenitrile?
The IUPAC name of 3-[9-[5-(chloromethyl)oxolan-2-yl]carbazol-3-yl]propanenitrile (CID 143879012) is 3-[9-[5-(chloromethyl)oxolan-2-yl]carbazol-3-yl]propanenitrile.
What is the SMILES notation for 3-[9-[5-(chloromethyl)oxolan-2-yl]carbazol-3-yl]propanenitrile?
The canonical SMILES for 3-[9-[5-(chloromethyl)oxolan-2-yl]carbazol-3-yl]propanenitrile is N#CCCc1ccc2c(c1)c1ccccc1n2C1CCC(CCl)O1.
What is the InChIKey of 3-[9-[5-(chloromethyl)oxolan-2-yl]carbazol-3-yl]propanenitrile?
The InChIKey is JYLDDTVFMFOASP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O/c21-13-15-8-10-20(24-15)23-18-6-2-1-5-16(18)17-12-14(4-3-11-22)7-9-19(17)23/h1-2,5-7,9,12,15,20H,3-4,8,10,13H2.
What are the key properties of 3-[9-[5-(chloromethyl)oxolan-2-yl]carbazol-3-yl]propanenitrile?
3-[9-[5-(chloromethyl)oxolan-2-yl]carbazol-3-yl]propanenitrile has a molecular weight of 338.84 g/mol, XLogP of 5.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[5-(chloromethyl)oxolan-2-yl]carbazol-3-yl]propanenitrile is sourced from PubChem (CID 143879012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).