1-but-2-enyl-6-chloroindole-2,3-dione

C12H10ClNO2 — CID 61356254

IUPAC1-but-2-enyl-6-chloroindole-2,3-dione
SMILESCC=CCN1C(=O)C(=O)c2ccc(Cl)cc21
InChIInChI=1S/C12H10ClNO2/c1-2-3-6-14-10-7-8(13)4-5-9(10)11(15)12(14)16/h2-5,7H,6H2,1H3
InChIKeyQOFVSYGLLRANRZ-UHFFFAOYSA-N
MW235.67 g/mol
LogP2.45
Rot. Bonds2

About 1-but-2-enyl-6-chloroindole-2,3-dione

1-but-2-enyl-6-chloroindole-2,3-dione (PubChem CID 61356254) has the molecular formula C12H10ClNO2 and a molecular weight of 235.67 g/mol. Its IUPAC name is 1-but-2-enyl-6-chloroindole-2,3-dione.

Molecular Properties

Compound Name1-but-2-enyl-6-chloroindole-2,3-dione
PubChem CID61356254
Molecular FormulaC12H10ClNO2
Molecular Weight235.67 g/mol
Exact Mass235.04
IUPAC Name1-but-2-enyl-6-chloroindole-2,3-dione
SMILESCC=CCN1C(=O)C(=O)c2ccc(Cl)cc21
InChIInChI=1S/C12H10ClNO2/c1-2-3-6-14-10-7-8(13)4-5-9(10)11(15)12(14)16/h2-5,7H,6H2,1H3
InChIKeyQOFVSYGLLRANRZ-UHFFFAOYSA-N
XLogP2.45
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.67
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-1-[(E)-3-chloroprop-2-enyl]indole-2,3-dione
CID 103826042
6-chloro-1-(2,3-dichloroprop-2-enyl)indole-2,3-dione
CID 79173662
5-chloro-1-(4-chlorobut-2-enyl)indole-2,3-dione
CID 77051425
6-chloro-1-(5-oxohexyl)indole-2,3-dione
CID 62023661
6-chloro-1-[3-(ethylamino)propyl]indole-2,3-dione
CID 61388444
6-chloro-1-[(3-chlorophenyl)methyl]indole-2,3-dione
CID 61356762
6-chloro-1-[(4-fluorophenyl)methyl]indole-2,3-dione
CID 61356251
methyl 4-(6-chloro-2,3-dioxoindol-1-yl)butanoate
CID 55138801
4-(5-chloro-2,3-dioxoindol-1-yl)but-2-enoic acid
CID 76940515
6-chloro-1-[(1-propan-2-ylpyrazol-3-yl)methyl]indole-2,3-dione
CID 64772916
6-chloro-1-(5-hydroxypentyl)indole-2,3-dione
CID 55134041
6-chloro-1-hept-6-enylindole-2,3-dione
CID 107007431

Frequently Asked Questions

What is the IUPAC name of 1-but-2-enyl-6-chloroindole-2,3-dione?
The IUPAC name of 1-but-2-enyl-6-chloroindole-2,3-dione (CID 61356254) is 1-but-2-enyl-6-chloroindole-2,3-dione.
What is the SMILES notation for 1-but-2-enyl-6-chloroindole-2,3-dione?
The canonical SMILES for 1-but-2-enyl-6-chloroindole-2,3-dione is CC=CCN1C(=O)C(=O)c2ccc(Cl)cc21.
What is the InChIKey of 1-but-2-enyl-6-chloroindole-2,3-dione?
The InChIKey is QOFVSYGLLRANRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO2/c1-2-3-6-14-10-7-8(13)4-5-9(10)11(15)12(14)16/h2-5,7H,6H2,1H3.
What are the key properties of 1-but-2-enyl-6-chloroindole-2,3-dione?
1-but-2-enyl-6-chloroindole-2,3-dione has a molecular weight of 235.67 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-2-enyl-6-chloroindole-2,3-dione is sourced from PubChem (CID 61356254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).