1-[[1-(bromomethyl)cyclopropyl]methyl]-4-chloro-7-fluoroindole-2,3-dione

C13H10BrClFNO2 — CID 65008149

IUPAC1-[[1-(bromomethyl)cyclopropyl]methyl]-4-chloro-7-fluoroindole-2,3-dione
SMILESO=C1C(=O)N(CC2(CBr)CC2)c2c(F)ccc(Cl)c21
InChIInChI=1S/C13H10BrClFNO2/c14-5-13(3-4-13)6-17-10-8(16)2-1-7(15)9(10)11(18)12(17)19/h1-2H,3-6H2
InChIKeyDAOGNPJHDRWPLK-UHFFFAOYSA-N
MW346.58 g/mol
LogP3.18
Rot. Bonds3

About 1-[[1-(bromomethyl)cyclopropyl]methyl]-4-chloro-7-fluoroindole-2,3-dione

1-[[1-(bromomethyl)cyclopropyl]methyl]-4-chloro-7-fluoroindole-2,3-dione (PubChem CID 65008149) has the molecular formula C13H10BrClFNO2 and a molecular weight of 346.58 g/mol. Its IUPAC name is 1-[[1-(bromomethyl)cyclopropyl]methyl]-4-chloro-7-fluoroindole-2,3-dione.

Molecular Properties

Compound Name1-[[1-(bromomethyl)cyclopropyl]methyl]-4-chloro-7-fluoroindole-2,3-dione
PubChem CID65008149
Molecular FormulaC13H10BrClFNO2
Molecular Weight346.58 g/mol
Exact Mass344.96
IUPAC Name1-[[1-(bromomethyl)cyclopropyl]methyl]-4-chloro-7-fluoroindole-2,3-dione
SMILESO=C1C(=O)N(CC2(CBr)CC2)c2c(F)ccc(Cl)c21
InChIInChI=1S/C13H10BrClFNO2/c14-5-13(3-4-13)6-17-10-8(16)2-1-7(15)9(10)11(18)12(17)19/h1-2H,3-6H2
InChIKeyDAOGNPJHDRWPLK-UHFFFAOYSA-N
XLogP3.18
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.58
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(bromomethyl)cyclopropyl]methyl]-4-chloro-7-fluoroindole-2,3-dione?
The IUPAC name of 1-[[1-(bromomethyl)cyclopropyl]methyl]-4-chloro-7-fluoroindole-2,3-dione (CID 65008149) is 1-[[1-(bromomethyl)cyclopropyl]methyl]-4-chloro-7-fluoroindole-2,3-dione.
What is the SMILES notation for 1-[[1-(bromomethyl)cyclopropyl]methyl]-4-chloro-7-fluoroindole-2,3-dione?
The canonical SMILES for 1-[[1-(bromomethyl)cyclopropyl]methyl]-4-chloro-7-fluoroindole-2,3-dione is O=C1C(=O)N(CC2(CBr)CC2)c2c(F)ccc(Cl)c21.
What is the InChIKey of 1-[[1-(bromomethyl)cyclopropyl]methyl]-4-chloro-7-fluoroindole-2,3-dione?
The InChIKey is DAOGNPJHDRWPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClFNO2/c14-5-13(3-4-13)6-17-10-8(16)2-1-7(15)9(10)11(18)12(17)19/h1-2H,3-6H2.
What are the key properties of 1-[[1-(bromomethyl)cyclopropyl]methyl]-4-chloro-7-fluoroindole-2,3-dione?
1-[[1-(bromomethyl)cyclopropyl]methyl]-4-chloro-7-fluoroindole-2,3-dione has a molecular weight of 346.58 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(bromomethyl)cyclopropyl]methyl]-4-chloro-7-fluoroindole-2,3-dione is sourced from PubChem (CID 65008149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).