CID 10333321

C12H17NO4P — CID 10333321

IUPAC—
SMILESCCOP(=O)(OCC)/C(=N\[O])c1ccccc1C
InChIInChI=1S/C12H17NO4P/c1-4-16-18(15,17-5-2)12(13-14)11-9-7-6-8-10(11)3/h6-9H,4-5H2,1-3H3/b13-12-
InChIKeyLMZDDSFZZGGFDP-SEYXRHQNSA-N
MW270.25 g/mol
LogP3.35
Rot. Bonds6

About CID 10333321

CID 10333321 (PubChem CID 10333321) has the molecular formula C12H17NO4P and a molecular weight of 270.25 g/mol.

Molecular Properties

Compound NameCID 10333321
PubChem CID10333321
Molecular FormulaC12H17NO4P
Molecular Weight270.25 g/mol
Exact Mass270.09
IUPAC Name—
SMILESCCOP(=O)(OCC)/C(=N\[O])c1ccccc1C
InChIInChI=1S/C12H17NO4P/c1-4-16-18(15,17-5-2)12(13-14)11-9-7-6-8-10(11)3/h6-9H,4-5H2,1-3H3/b13-12-
InChIKeyLMZDDSFZZGGFDP-SEYXRHQNSA-N
XLogP3.35
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'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 CID 10333321?
The IUPAC name of CID 10333321 (CID 10333321) is not available.
What is the SMILES notation for CID 10333321?
The canonical SMILES for CID 10333321 is CCOP(=O)(OCC)/C(=N\[O])c1ccccc1C.
What is the InChIKey of CID 10333321?
The InChIKey is LMZDDSFZZGGFDP-SEYXRHQNSA-N. The full InChI is InChI=1S/C12H17NO4P/c1-4-16-18(15,17-5-2)12(13-14)11-9-7-6-8-10(11)3/h6-9H,4-5H2,1-3H3/b13-12-.
What are the key properties of CID 10333321?
CID 10333321 has a molecular weight of 270.25 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 10333321 is sourced from PubChem (CID 10333321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).