6-butan-2-ylbenzo[c][2,1]benzoxaphosphinine 6-oxide

C16H17O2P — CID 71018079

IUPAC6-butan-2-ylbenzo[c][2,1]benzoxaphosphinine 6-oxide
SMILESCCC(C)P1(=O)Oc2ccccc2-c2ccccc21
InChIInChI=1S/C16H17O2P/c1-3-12(2)19(17)16-11-7-5-9-14(16)13-8-4-6-10-15(13)18-19/h4-12H,3H2,1-2H3
InChIKeyTZCWOMYXYIKNFQ-UHFFFAOYSA-N
MW272.28 g/mol
LogP4.45
Rot. Bonds2

About 6-butan-2-ylbenzo[c][2,1]benzoxaphosphinine 6-oxide

6-butan-2-ylbenzo[c][2,1]benzoxaphosphinine 6-oxide (PubChem CID 71018079) has the molecular formula C16H17O2P and a molecular weight of 272.28 g/mol. Its IUPAC name is 6-butan-2-ylbenzo[c][2,1]benzoxaphosphinine 6-oxide.

Molecular Properties

Compound Name6-butan-2-ylbenzo[c][2,1]benzoxaphosphinine 6-oxide
PubChem CID71018079
Molecular FormulaC16H17O2P
Molecular Weight272.28 g/mol
Exact Mass272.10
IUPAC Name6-butan-2-ylbenzo[c][2,1]benzoxaphosphinine 6-oxide
SMILESCCC(C)P1(=O)Oc2ccccc2-c2ccccc21
InChIInChI=1S/C16H17O2P/c1-3-12(2)19(17)16-11-7-5-9-14(16)13-8-4-6-10-15(13)18-19/h4-12H,3H2,1-2H3
InChIKeyTZCWOMYXYIKNFQ-UHFFFAOYSA-N
XLogP4.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-butan-2-ylbenzo[c][2,1]benzoxaphosphinine 6-oxide?
The IUPAC name of 6-butan-2-ylbenzo[c][2,1]benzoxaphosphinine 6-oxide (CID 71018079) is 6-butan-2-ylbenzo[c][2,1]benzoxaphosphinine 6-oxide.
What is the SMILES notation for 6-butan-2-ylbenzo[c][2,1]benzoxaphosphinine 6-oxide?
The canonical SMILES for 6-butan-2-ylbenzo[c][2,1]benzoxaphosphinine 6-oxide is CCC(C)P1(=O)Oc2ccccc2-c2ccccc21.
What is the InChIKey of 6-butan-2-ylbenzo[c][2,1]benzoxaphosphinine 6-oxide?
The InChIKey is TZCWOMYXYIKNFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17O2P/c1-3-12(2)19(17)16-11-7-5-9-14(16)13-8-4-6-10-15(13)18-19/h4-12H,3H2,1-2H3.
What are the key properties of 6-butan-2-ylbenzo[c][2,1]benzoxaphosphinine 6-oxide?
6-butan-2-ylbenzo[c][2,1]benzoxaphosphinine 6-oxide has a molecular weight of 272.28 g/mol, XLogP of 4.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butan-2-ylbenzo[c][2,1]benzoxaphosphinine 6-oxide is sourced from PubChem (CID 71018079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).