4-(1-iodophosphanyl-5-methylindazol-6-yl)oxan-3-one

C13H14IN2O2P — CID 155371175

IUPAC4-(1-iodophosphanyl-5-methylindazol-6-yl)oxan-3-one
SMILESCc1cc2cnn(PI)c2cc1C1CCOCC1=O
InChIInChI=1S/C13H14IN2O2P/c1-8-4-9-6-15-16(19-14)12(9)5-11(8)10-2-3-18-7-13(10)17/h4-6,10,19H,2-3,7H2,1H3
InChIKeyAWGSRQNSBLAJIM-UHFFFAOYSA-N
MW388.15 g/mol
LogP3.21
Rot. Bonds2

About 4-(1-iodophosphanyl-5-methylindazol-6-yl)oxan-3-one

4-(1-iodophosphanyl-5-methylindazol-6-yl)oxan-3-one (PubChem CID 155371175) has the molecular formula C13H14IN2O2P and a molecular weight of 388.15 g/mol. Its IUPAC name is 4-(1-iodophosphanyl-5-methylindazol-6-yl)oxan-3-one.

Molecular Properties

Compound Name4-(1-iodophosphanyl-5-methylindazol-6-yl)oxan-3-one
PubChem CID155371175
Molecular FormulaC13H14IN2O2P
Molecular Weight388.15 g/mol
Exact Mass387.98
IUPAC Name4-(1-iodophosphanyl-5-methylindazol-6-yl)oxan-3-one
SMILESCc1cc2cnn(PI)c2cc1C1CCOCC1=O
InChIInChI=1S/C13H14IN2O2P/c1-8-4-9-6-15-16(19-14)12(9)5-11(8)10-2-3-18-7-13(10)17/h4-6,10,19H,2-3,7H2,1H3
InChIKeyAWGSRQNSBLAJIM-UHFFFAOYSA-N
XLogP3.21
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.15
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(1-iodophosphanyl-5-methylindazol-6-yl)oxan-3-one?
The IUPAC name of 4-(1-iodophosphanyl-5-methylindazol-6-yl)oxan-3-one (CID 155371175) is 4-(1-iodophosphanyl-5-methylindazol-6-yl)oxan-3-one.
What is the SMILES notation for 4-(1-iodophosphanyl-5-methylindazol-6-yl)oxan-3-one?
The canonical SMILES for 4-(1-iodophosphanyl-5-methylindazol-6-yl)oxan-3-one is Cc1cc2cnn(PI)c2cc1C1CCOCC1=O.
What is the InChIKey of 4-(1-iodophosphanyl-5-methylindazol-6-yl)oxan-3-one?
The InChIKey is AWGSRQNSBLAJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14IN2O2P/c1-8-4-9-6-15-16(19-14)12(9)5-11(8)10-2-3-18-7-13(10)17/h4-6,10,19H,2-3,7H2,1H3.
What are the key properties of 4-(1-iodophosphanyl-5-methylindazol-6-yl)oxan-3-one?
4-(1-iodophosphanyl-5-methylindazol-6-yl)oxan-3-one has a molecular weight of 388.15 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-iodophosphanyl-5-methylindazol-6-yl)oxan-3-one is sourced from PubChem (CID 155371175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).