1-but-3-enyl-3-chloro-5,6-dihydro-4H-indol-2-one

C12H14ClNO — CID 10878789

IUPAC1-but-3-enyl-3-chloro-5,6-dihydro-4H-indol-2-one
SMILESC=CCCN1C(=O)C(Cl)=C2CCCC=C21
InChIInChI=1S/C12H14ClNO/c1-2-3-8-14-10-7-5-4-6-9(10)11(13)12(14)15/h2,7H,1,3-6,8H2
InChIKeyVAHKQJKMOIIUCV-UHFFFAOYSA-N
MW223.70 g/mol
LogP2.97
Rot. Bonds3

About 1-but-3-enyl-3-chloro-5,6-dihydro-4H-indol-2-one

1-but-3-enyl-3-chloro-5,6-dihydro-4H-indol-2-one (PubChem CID 10878789) has the molecular formula C12H14ClNO and a molecular weight of 223.70 g/mol. Its IUPAC name is 1-but-3-enyl-3-chloro-5,6-dihydro-4H-indol-2-one.

Molecular Properties

Compound Name1-but-3-enyl-3-chloro-5,6-dihydro-4H-indol-2-one
PubChem CID10878789
Molecular FormulaC12H14ClNO
Molecular Weight223.70 g/mol
Exact Mass223.08
IUPAC Name1-but-3-enyl-3-chloro-5,6-dihydro-4H-indol-2-one
SMILESC=CCCN1C(=O)C(Cl)=C2CCCC=C21
InChIInChI=1S/C12H14ClNO/c1-2-3-8-14-10-7-5-4-6-9(10)11(13)12(14)15/h2,7H,1,3-6,8H2
InChIKeyVAHKQJKMOIIUCV-UHFFFAOYSA-N
XLogP2.97
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.70
LogP ≤ 52.97
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 1-but-3-enyl-3-chloro-5,6-dihydro-4H-indol-2-one?
The IUPAC name of 1-but-3-enyl-3-chloro-5,6-dihydro-4H-indol-2-one (CID 10878789) is 1-but-3-enyl-3-chloro-5,6-dihydro-4H-indol-2-one.
What is the SMILES notation for 1-but-3-enyl-3-chloro-5,6-dihydro-4H-indol-2-one?
The canonical SMILES for 1-but-3-enyl-3-chloro-5,6-dihydro-4H-indol-2-one is C=CCCN1C(=O)C(Cl)=C2CCCC=C21.
What is the InChIKey of 1-but-3-enyl-3-chloro-5,6-dihydro-4H-indol-2-one?
The InChIKey is VAHKQJKMOIIUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO/c1-2-3-8-14-10-7-5-4-6-9(10)11(13)12(14)15/h2,7H,1,3-6,8H2.
What are the key properties of 1-but-3-enyl-3-chloro-5,6-dihydro-4H-indol-2-one?
1-but-3-enyl-3-chloro-5,6-dihydro-4H-indol-2-one has a molecular weight of 223.70 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-enyl-3-chloro-5,6-dihydro-4H-indol-2-one is sourced from PubChem (CID 10878789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).