CID 67826545

C8H12NNaO3P — CID 67826545

IUPAC—
SMILESCCOP(=O)(O)Nc1ccccc1.[Na]
InChIInChI=1S/C8H12NO3P.Na/c1-2-12-13(10,11)9-8-6-4-3-5-7-8;/h3-7H,2H2,1H3,(H2,9,10,11);
InChIKeyCQJLXYJBNFFVSA-UHFFFAOYSA-N
MW224.15 g/mol
LogP1.85
Rot. Bonds4

About CID 67826545

CID 67826545 (PubChem CID 67826545) has the molecular formula C8H12NNaO3P and a molecular weight of 224.15 g/mol.

Molecular Properties

Compound NameCID 67826545
PubChem CID67826545
Molecular FormulaC8H12NNaO3P
Molecular Weight224.15 g/mol
Exact Mass224.05
IUPAC Name—
SMILESCCOP(=O)(O)Nc1ccccc1.[Na]
InChIInChI=1S/C8H12NO3P.Na/c1-2-12-13(10,11)9-8-6-4-3-5-7-8;/h3-7H,2H2,1H3,(H2,9,10,11);
InChIKeyCQJLXYJBNFFVSA-UHFFFAOYSA-N
XLogP1.85
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.15
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-diethoxyphosphoryl-N-phenylmethanethioamide
CID 14508989
2-diethoxyphosphoryl-N-phenylacetamide
CID 12520780
N-[bis(2-methylpropoxy)phosphoryl]aniline
CID 3065120
N-[bis(propylamino)phosphoryl]aniline
CID 154418549
1-(diethoxyphosphorylmethyl)-3-phenylurea
CID 2301679
anthracen-9-yl(ethoxy)phosphinic acid
CID 102403899
(N-aminoanilino)oxy-N-phenylphosphonamidic acid
CID 90478231
ethoxy-N-methylphosphonamidic acid
CID 20842965
anthracen-9-ylmethyl(ethoxy)phosphinic acid
CID 87175463
2-diphenylphosphorylethyl(ethoxy)phosphinic acid
CID 102209255
N-[anilino(diethylamino)phosphoryl]aniline
CID 17186015
1-(2-diethoxyphosphorylpropan-2-yl)-3-phenylurea
CID 10470871

Frequently Asked Questions

What is the IUPAC name of CID 67826545?
The IUPAC name of CID 67826545 (CID 67826545) is not available.
What is the SMILES notation for CID 67826545?
The canonical SMILES for CID 67826545 is CCOP(=O)(O)Nc1ccccc1.[Na].
What is the InChIKey of CID 67826545?
The InChIKey is CQJLXYJBNFFVSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12NO3P.Na/c1-2-12-13(10,11)9-8-6-4-3-5-7-8;/h3-7H,2H2,1H3,(H2,9,10,11);.
What are the key properties of CID 67826545?
CID 67826545 has a molecular weight of 224.15 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 67826545 is sourced from PubChem (CID 67826545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).