4-(4-bromo-6-chloro-1-iodophosphanylindazol-5-yl)butan-2-one

C11H10BrClIN2OP — CID 177329994

IUPAC4-(4-bromo-6-chloro-1-iodophosphanylindazol-5-yl)butan-2-one
SMILESCC(=O)CCc1c(Cl)cc2c(cnn2PI)c1Br
InChIInChI=1S/C11H10BrClIN2OP/c1-6(17)2-3-7-9(13)4-10-8(11(7)12)5-15-16(10)18-14/h4-5,18H,2-3H2,1H3
InChIKeyCBQZGAWUCCWLFT-UHFFFAOYSA-N
MW459.45 g/mol
LogP4.77
Rot. Bonds4

About 4-(4-bromo-6-chloro-1-iodophosphanylindazol-5-yl)butan-2-one

4-(4-bromo-6-chloro-1-iodophosphanylindazol-5-yl)butan-2-one (PubChem CID 177329994) has the molecular formula C11H10BrClIN2OP and a molecular weight of 459.45 g/mol. Its IUPAC name is 4-(4-bromo-6-chloro-1-iodophosphanylindazol-5-yl)butan-2-one.

Molecular Properties

Compound Name4-(4-bromo-6-chloro-1-iodophosphanylindazol-5-yl)butan-2-one
PubChem CID177329994
Molecular FormulaC11H10BrClIN2OP
Molecular Weight459.45 g/mol
Exact Mass457.84
IUPAC Name4-(4-bromo-6-chloro-1-iodophosphanylindazol-5-yl)butan-2-one
SMILESCC(=O)CCc1c(Cl)cc2c(cnn2PI)c1Br
InChIInChI=1S/C11H10BrClIN2OP/c1-6(17)2-3-7-9(13)4-10-8(11(7)12)5-15-16(10)18-14/h4-5,18H,2-3H2,1H3
InChIKeyCBQZGAWUCCWLFT-UHFFFAOYSA-N
XLogP4.77
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.45
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-6-chloro-1-iodophosphanylindazol-5-yl)butan-2-one?
The IUPAC name of 4-(4-bromo-6-chloro-1-iodophosphanylindazol-5-yl)butan-2-one (CID 177329994) is 4-(4-bromo-6-chloro-1-iodophosphanylindazol-5-yl)butan-2-one.
What is the SMILES notation for 4-(4-bromo-6-chloro-1-iodophosphanylindazol-5-yl)butan-2-one?
The canonical SMILES for 4-(4-bromo-6-chloro-1-iodophosphanylindazol-5-yl)butan-2-one is CC(=O)CCc1c(Cl)cc2c(cnn2PI)c1Br.
What is the InChIKey of 4-(4-bromo-6-chloro-1-iodophosphanylindazol-5-yl)butan-2-one?
The InChIKey is CBQZGAWUCCWLFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrClIN2OP/c1-6(17)2-3-7-9(13)4-10-8(11(7)12)5-15-16(10)18-14/h4-5,18H,2-3H2,1H3.
What are the key properties of 4-(4-bromo-6-chloro-1-iodophosphanylindazol-5-yl)butan-2-one?
4-(4-bromo-6-chloro-1-iodophosphanylindazol-5-yl)butan-2-one has a molecular weight of 459.45 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-6-chloro-1-iodophosphanylindazol-5-yl)butan-2-one is sourced from PubChem (CID 177329994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).