2-[(1S,8bR)-5-chloro-1,8b-dihydroxy-1H-cyclopenta[a]inden-7-yl]acetonitrile

C14H10ClNO2 — CID 102195494

IUPAC2-[(1S,8bR)-5-chloro-1,8b-dihydroxy-1H-cyclopenta[a]inden-7-yl]acetonitrile
SMILESN#CCc1cc(Cl)c2c(c1)[C@]1(O)C(=C2)C=C[C@@H]1O
InChIInChI=1S/C14H10ClNO2/c15-12-6-8(3-4-16)5-11-10(12)7-9-1-2-13(17)14(9,11)18/h1-2,5-7,13,17-18H,3H2/t13-,14+/m0/s1
InChIKeyFXSJXHBMLMIZOI-UONOGXRCSA-N
MW259.69 g/mol
LogP1.92
Rot. Bonds1

About 2-[(1S,8bR)-5-chloro-1,8b-dihydroxy-1H-cyclopenta[a]inden-7-yl]acetonitrile

2-[(1S,8bR)-5-chloro-1,8b-dihydroxy-1H-cyclopenta[a]inden-7-yl]acetonitrile (PubChem CID 102195494) has the molecular formula C14H10ClNO2 and a molecular weight of 259.69 g/mol. Its IUPAC name is 2-[(1S,8bR)-5-chloro-1,8b-dihydroxy-1H-cyclopenta[a]inden-7-yl]acetonitrile.

Molecular Properties

Compound Name2-[(1S,8bR)-5-chloro-1,8b-dihydroxy-1H-cyclopenta[a]inden-7-yl]acetonitrile
PubChem CID102195494
Molecular FormulaC14H10ClNO2
Molecular Weight259.69 g/mol
Exact Mass259.04
IUPAC Name2-[(1S,8bR)-5-chloro-1,8b-dihydroxy-1H-cyclopenta[a]inden-7-yl]acetonitrile
SMILESN#CCc1cc(Cl)c2c(c1)[C@]1(O)C(=C2)C=C[C@@H]1O
InChIInChI=1S/C14H10ClNO2/c15-12-6-8(3-4-16)5-11-10(12)7-9-1-2-13(17)14(9,11)18/h1-2,5-7,13,17-18H,3H2/t13-,14+/m0/s1
InChIKeyFXSJXHBMLMIZOI-UONOGXRCSA-N
XLogP1.92
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.69
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,8bR)-5-chloro-1,8b-dihydroxy-1H-cyclopenta[a]inden-7-yl]acetonitrile?
The IUPAC name of 2-[(1S,8bR)-5-chloro-1,8b-dihydroxy-1H-cyclopenta[a]inden-7-yl]acetonitrile (CID 102195494) is 2-[(1S,8bR)-5-chloro-1,8b-dihydroxy-1H-cyclopenta[a]inden-7-yl]acetonitrile.
What is the SMILES notation for 2-[(1S,8bR)-5-chloro-1,8b-dihydroxy-1H-cyclopenta[a]inden-7-yl]acetonitrile?
The canonical SMILES for 2-[(1S,8bR)-5-chloro-1,8b-dihydroxy-1H-cyclopenta[a]inden-7-yl]acetonitrile is N#CCc1cc(Cl)c2c(c1)[C@]1(O)C(=C2)C=C[C@@H]1O.
What is the InChIKey of 2-[(1S,8bR)-5-chloro-1,8b-dihydroxy-1H-cyclopenta[a]inden-7-yl]acetonitrile?
The InChIKey is FXSJXHBMLMIZOI-UONOGXRCSA-N. The full InChI is InChI=1S/C14H10ClNO2/c15-12-6-8(3-4-16)5-11-10(12)7-9-1-2-13(17)14(9,11)18/h1-2,5-7,13,17-18H,3H2/t13-,14+/m0/s1.
What are the key properties of 2-[(1S,8bR)-5-chloro-1,8b-dihydroxy-1H-cyclopenta[a]inden-7-yl]acetonitrile?
2-[(1S,8bR)-5-chloro-1,8b-dihydroxy-1H-cyclopenta[a]inden-7-yl]acetonitrile has a molecular weight of 259.69 g/mol, XLogP of 1.92, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,8bR)-5-chloro-1,8b-dihydroxy-1H-cyclopenta[a]inden-7-yl]acetonitrile is sourced from PubChem (CID 102195494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).