(2S)-2-but-2-enyl-4-chloro-2,3-dihydroinden-1-one

C13H13ClO — CID 67714022

IUPAC(2S)-2-but-2-enyl-4-chloro-2,3-dihydroinden-1-one
SMILESCC=CC[C@H]1Cc2c(Cl)cccc2C1=O
InChIInChI=1S/C13H13ClO/c1-2-3-5-9-8-11-10(13(9)15)6-4-7-12(11)14/h2-4,6-7,9H,5,8H2,1H3/t9-/m0/s1
InChIKeyQZSOOJHZNVJRIL-VIFPVBQESA-N
MW220.70 g/mol
LogP3.66
Rot. Bonds2

About (2S)-2-but-2-enyl-4-chloro-2,3-dihydroinden-1-one

(2S)-2-but-2-enyl-4-chloro-2,3-dihydroinden-1-one (PubChem CID 67714022) has the molecular formula C13H13ClO and a molecular weight of 220.70 g/mol. Its IUPAC name is (2S)-2-but-2-enyl-4-chloro-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name(2S)-2-but-2-enyl-4-chloro-2,3-dihydroinden-1-one
PubChem CID67714022
Molecular FormulaC13H13ClO
Molecular Weight220.70 g/mol
Exact Mass220.07
IUPAC Name(2S)-2-but-2-enyl-4-chloro-2,3-dihydroinden-1-one
SMILESCC=CC[C@H]1Cc2c(Cl)cccc2C1=O
InChIInChI=1S/C13H13ClO/c1-2-3-5-9-8-11-10(13(9)15)6-4-7-12(11)14/h2-4,6-7,9H,5,8H2,1H3/t9-/m0/s1
InChIKeyQZSOOJHZNVJRIL-VIFPVBQESA-N
XLogP3.66
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.70
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-but-2-enyl-4-chloro-2,3-dihydroinden-1-one?
The IUPAC name of (2S)-2-but-2-enyl-4-chloro-2,3-dihydroinden-1-one (CID 67714022) is (2S)-2-but-2-enyl-4-chloro-2,3-dihydroinden-1-one.
What is the SMILES notation for (2S)-2-but-2-enyl-4-chloro-2,3-dihydroinden-1-one?
The canonical SMILES for (2S)-2-but-2-enyl-4-chloro-2,3-dihydroinden-1-one is CC=CC[C@H]1Cc2c(Cl)cccc2C1=O.
What is the InChIKey of (2S)-2-but-2-enyl-4-chloro-2,3-dihydroinden-1-one?
The InChIKey is QZSOOJHZNVJRIL-VIFPVBQESA-N. The full InChI is InChI=1S/C13H13ClO/c1-2-3-5-9-8-11-10(13(9)15)6-4-7-12(11)14/h2-4,6-7,9H,5,8H2,1H3/t9-/m0/s1.
What are the key properties of (2S)-2-but-2-enyl-4-chloro-2,3-dihydroinden-1-one?
(2S)-2-but-2-enyl-4-chloro-2,3-dihydroinden-1-one has a molecular weight of 220.70 g/mol, XLogP of 3.66, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-but-2-enyl-4-chloro-2,3-dihydroinden-1-one is sourced from PubChem (CID 67714022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).