3-chloro-4-(1,3-dimethylindol-2-yl)cyclobut-3-ene-1,2-dione

C14H10ClNO2 — CID 10730019

IUPAC3-chloro-4-(1,3-dimethylindol-2-yl)cyclobut-3-ene-1,2-dione
SMILESCc1c(-c2c(Cl)c(=O)c2=O)n(C)c2ccccc12
InChIInChI=1S/C14H10ClNO2/c1-7-8-5-3-4-6-9(8)16(2)12(7)10-11(15)14(18)13(10)17/h3-6H,1-2H3
InChIKeyKFLUXHUOGSVAMC-UHFFFAOYSA-N
MW259.69 g/mol
LogP2.40
Rot. Bonds1

About 3-chloro-4-(1,3-dimethylindol-2-yl)cyclobut-3-ene-1,2-dione

3-chloro-4-(1,3-dimethylindol-2-yl)cyclobut-3-ene-1,2-dione (PubChem CID 10730019) has the molecular formula C14H10ClNO2 and a molecular weight of 259.69 g/mol. Its IUPAC name is 3-chloro-4-(1,3-dimethylindol-2-yl)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-chloro-4-(1,3-dimethylindol-2-yl)cyclobut-3-ene-1,2-dione
PubChem CID10730019
Molecular FormulaC14H10ClNO2
Molecular Weight259.69 g/mol
Exact Mass259.04
IUPAC Name3-chloro-4-(1,3-dimethylindol-2-yl)cyclobut-3-ene-1,2-dione
SMILESCc1c(-c2c(Cl)c(=O)c2=O)n(C)c2ccccc12
InChIInChI=1S/C14H10ClNO2/c1-7-8-5-3-4-6-9(8)16(2)12(7)10-11(15)14(18)13(10)17/h3-6H,1-2H3
InChIKeyKFLUXHUOGSVAMC-UHFFFAOYSA-N
XLogP2.40
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.69
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(1,3-dimethylindol-2-yl)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-chloro-4-(1,3-dimethylindol-2-yl)cyclobut-3-ene-1,2-dione (CID 10730019) is 3-chloro-4-(1,3-dimethylindol-2-yl)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-chloro-4-(1,3-dimethylindol-2-yl)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-chloro-4-(1,3-dimethylindol-2-yl)cyclobut-3-ene-1,2-dione is Cc1c(-c2c(Cl)c(=O)c2=O)n(C)c2ccccc12.
What is the InChIKey of 3-chloro-4-(1,3-dimethylindol-2-yl)cyclobut-3-ene-1,2-dione?
The InChIKey is KFLUXHUOGSVAMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClNO2/c1-7-8-5-3-4-6-9(8)16(2)12(7)10-11(15)14(18)13(10)17/h3-6H,1-2H3.
What are the key properties of 3-chloro-4-(1,3-dimethylindol-2-yl)cyclobut-3-ene-1,2-dione?
3-chloro-4-(1,3-dimethylindol-2-yl)cyclobut-3-ene-1,2-dione has a molecular weight of 259.69 g/mol, XLogP of 2.40, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(1,3-dimethylindol-2-yl)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 10730019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).