[2-(1,2-benzoxazin-2-yl)-1-phosphonoethyl]phosphonic acid

C10H13NO7P2 — CID 146520879

IUPAC[2-(1,2-benzoxazin-2-yl)-1-phosphonoethyl]phosphonic acid
SMILESO=P(O)(O)C(CN1C=Cc2ccccc2O1)P(=O)(O)O
InChIInChI=1S/C10H13NO7P2/c12-19(13,14)10(20(15,16)17)7-11-6-5-8-3-1-2-4-9(8)18-11/h1-6,10H,7H2,(H2,12,13,14)(H2,15,16,17)
InChIKeyGNKGDOCBKOSFBN-UHFFFAOYSA-N
MW321.16 g/mol
LogP0.95
Rot. Bonds4

About [2-(1,2-benzoxazin-2-yl)-1-phosphonoethyl]phosphonic acid

[2-(1,2-benzoxazin-2-yl)-1-phosphonoethyl]phosphonic acid (PubChem CID 146520879) has the molecular formula C10H13NO7P2 and a molecular weight of 321.16 g/mol. Its IUPAC name is [2-(1,2-benzoxazin-2-yl)-1-phosphonoethyl]phosphonic acid.

Molecular Properties

Compound Name[2-(1,2-benzoxazin-2-yl)-1-phosphonoethyl]phosphonic acid
PubChem CID146520879
Molecular FormulaC10H13NO7P2
Molecular Weight321.16 g/mol
Exact Mass321.02
IUPAC Name[2-(1,2-benzoxazin-2-yl)-1-phosphonoethyl]phosphonic acid
SMILESO=P(O)(O)C(CN1C=Cc2ccccc2O1)P(=O)(O)O
InChIInChI=1S/C10H13NO7P2/c12-19(13,14)10(20(15,16)17)7-11-6-5-8-3-1-2-4-9(8)18-11/h1-6,10H,7H2,(H2,12,13,14)(H2,15,16,17)
InChIKeyGNKGDOCBKOSFBN-UHFFFAOYSA-N
XLogP0.95
TPSA127.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.16
LogP ≤ 50.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [2-(1,2-benzoxazin-2-yl)-1-phosphonoethyl]phosphonic acid?
The IUPAC name of [2-(1,2-benzoxazin-2-yl)-1-phosphonoethyl]phosphonic acid (CID 146520879) is [2-(1,2-benzoxazin-2-yl)-1-phosphonoethyl]phosphonic acid.
What is the SMILES notation for [2-(1,2-benzoxazin-2-yl)-1-phosphonoethyl]phosphonic acid?
The canonical SMILES for [2-(1,2-benzoxazin-2-yl)-1-phosphonoethyl]phosphonic acid is O=P(O)(O)C(CN1C=Cc2ccccc2O1)P(=O)(O)O.
What is the InChIKey of [2-(1,2-benzoxazin-2-yl)-1-phosphonoethyl]phosphonic acid?
The InChIKey is GNKGDOCBKOSFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO7P2/c12-19(13,14)10(20(15,16)17)7-11-6-5-8-3-1-2-4-9(8)18-11/h1-6,10H,7H2,(H2,12,13,14)(H2,15,16,17).
What are the key properties of [2-(1,2-benzoxazin-2-yl)-1-phosphonoethyl]phosphonic acid?
[2-(1,2-benzoxazin-2-yl)-1-phosphonoethyl]phosphonic acid has a molecular weight of 321.16 g/mol, XLogP of 0.95, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,2-benzoxazin-2-yl)-1-phosphonoethyl]phosphonic acid is sourced from PubChem (CID 146520879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).