2-(6-chloro-1-oxo-3,4-dihydro-2H-carbazol-9-yl)acetonitrile

C14H11ClN2O — CID 13217698

IUPAC2-(6-chloro-1-oxo-3,4-dihydro-2H-carbazol-9-yl)acetonitrile
SMILESN#CCn1c2c(c3cc(Cl)ccc31)CCCC2=O
InChIInChI=1S/C14H11ClN2O/c15-9-4-5-12-11(8-9)10-2-1-3-13(18)14(10)17(12)7-6-16/h4-5,8H,1-3,7H2
InChIKeyCQGOUKTYAPROMT-UHFFFAOYSA-N
MW258.71 g/mol
LogP3.34
Rot. Bonds1

About 2-(6-chloro-1-oxo-3,4-dihydro-2H-carbazol-9-yl)acetonitrile

2-(6-chloro-1-oxo-3,4-dihydro-2H-carbazol-9-yl)acetonitrile (PubChem CID 13217698) has the molecular formula C14H11ClN2O and a molecular weight of 258.71 g/mol. Its IUPAC name is 2-(6-chloro-1-oxo-3,4-dihydro-2H-carbazol-9-yl)acetonitrile.

Molecular Properties

Compound Name2-(6-chloro-1-oxo-3,4-dihydro-2H-carbazol-9-yl)acetonitrile
PubChem CID13217698
Molecular FormulaC14H11ClN2O
Molecular Weight258.71 g/mol
Exact Mass258.06
IUPAC Name2-(6-chloro-1-oxo-3,4-dihydro-2H-carbazol-9-yl)acetonitrile
SMILESN#CCn1c2c(c3cc(Cl)ccc31)CCCC2=O
InChIInChI=1S/C14H11ClN2O/c15-9-4-5-12-11(8-9)10-2-1-3-13(18)14(10)17(12)7-6-16/h4-5,8H,1-3,7H2
InChIKeyCQGOUKTYAPROMT-UHFFFAOYSA-N
XLogP3.34
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.71
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-1-oxo-3,4-dihydro-2H-carbazol-9-yl)acetonitrile?
The IUPAC name of 2-(6-chloro-1-oxo-3,4-dihydro-2H-carbazol-9-yl)acetonitrile (CID 13217698) is 2-(6-chloro-1-oxo-3,4-dihydro-2H-carbazol-9-yl)acetonitrile.
What is the SMILES notation for 2-(6-chloro-1-oxo-3,4-dihydro-2H-carbazol-9-yl)acetonitrile?
The canonical SMILES for 2-(6-chloro-1-oxo-3,4-dihydro-2H-carbazol-9-yl)acetonitrile is N#CCn1c2c(c3cc(Cl)ccc31)CCCC2=O.
What is the InChIKey of 2-(6-chloro-1-oxo-3,4-dihydro-2H-carbazol-9-yl)acetonitrile?
The InChIKey is CQGOUKTYAPROMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O/c15-9-4-5-12-11(8-9)10-2-1-3-13(18)14(10)17(12)7-6-16/h4-5,8H,1-3,7H2.
What are the key properties of 2-(6-chloro-1-oxo-3,4-dihydro-2H-carbazol-9-yl)acetonitrile?
2-(6-chloro-1-oxo-3,4-dihydro-2H-carbazol-9-yl)acetonitrile has a molecular weight of 258.71 g/mol, XLogP of 3.34, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-1-oxo-3,4-dihydro-2H-carbazol-9-yl)acetonitrile is sourced from PubChem (CID 13217698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).