ethoxy-N-methylphosphonamidic acid;(2E)-2-hydroxyimino-2-phenylacetonitrile

C11H16N3O4P — CID 20842988

IUPACethoxy-N-methylphosphonamidic acid;(2E)-2-hydroxyimino-2-phenylacetonitrile
SMILESCCOP(=O)(O)NC.N#C/C(=N/O)c1ccccc1
InChIInChI=1S/C8H6N2O.C3H10NO3P/c9-6-8(10-11)7-4-2-1-3-5-7;1-3-7-8(5,6)4-2/h1-5,11H;3H2,1-2H3,(H2,4,5,6)/b10-8-;
InChIKeyCAZWDPUMSAGMKC-DQMXGCRQSA-N
MW285.24 g/mol
LogP1.73
Rot. Bonds4

About ethoxy-N-methylphosphonamidic acid;(2E)-2-hydroxyimino-2-phenylacetonitrile

ethoxy-N-methylphosphonamidic acid;(2E)-2-hydroxyimino-2-phenylacetonitrile (PubChem CID 20842988) has the molecular formula C11H16N3O4P and a molecular weight of 285.24 g/mol. Its IUPAC name is ethoxy-N-methylphosphonamidic acid;(2E)-2-hydroxyimino-2-phenylacetonitrile.

Molecular Properties

Compound Nameethoxy-N-methylphosphonamidic acid;(2E)-2-hydroxyimino-2-phenylacetonitrile
PubChem CID20842988
Molecular FormulaC11H16N3O4P
Molecular Weight285.24 g/mol
Exact Mass285.09
IUPAC Nameethoxy-N-methylphosphonamidic acid;(2E)-2-hydroxyimino-2-phenylacetonitrile
SMILESCCOP(=O)(O)NC.N#C/C(=N/O)c1ccccc1
InChIInChI=1S/C8H6N2O.C3H10NO3P/c9-6-8(10-11)7-4-2-1-3-5-7;1-3-7-8(5,6)4-2/h1-5,11H;3H2,1-2H3,(H2,4,5,6)/b10-8-;
InChIKeyCAZWDPUMSAGMKC-DQMXGCRQSA-N
XLogP1.73
TPSA114.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.24
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-hydroxyimino-2-phenylacetonitrile;methyl cyanate
CID 173433302
(E)-N-[amino(ethoxy)phosphoryl]oxybenzenecarboximidoyl cyanide
CID 101123811
ethoxy-N-methylphosphonamidic acid
CID 20842965
CID 67826545
CID 67826545
[(Z)-1-diethoxyphosphorylprop-1-enyl]benzene
CID 15103917
[[cyano(phenyl)methylidene]amino] benzoate
CID 73037880
N-pentoxybenzenecarboximidoyl cyanide
CID 175114895
[[cyano(phenyl)methylidene]amino] 2-methylprop-2-enoate
CID 76686683
N-diethoxyphosphinothioylbenzamide
CID 131847254
(Z)-2-diethoxyphosphoryl-1-ethoxy-2-phenylethenol
CID 134873610
diethyl 1-phenylprop-1-enyl phosphate
CID 71355749
[[cyano(phenyl)methylidene]amino] butane-1-sulfonate
CID 87424810

Frequently Asked Questions

What is the IUPAC name of ethoxy-N-methylphosphonamidic acid;(2E)-2-hydroxyimino-2-phenylacetonitrile?
The IUPAC name of ethoxy-N-methylphosphonamidic acid;(2E)-2-hydroxyimino-2-phenylacetonitrile (CID 20842988) is ethoxy-N-methylphosphonamidic acid;(2E)-2-hydroxyimino-2-phenylacetonitrile.
What is the SMILES notation for ethoxy-N-methylphosphonamidic acid;(2E)-2-hydroxyimino-2-phenylacetonitrile?
The canonical SMILES for ethoxy-N-methylphosphonamidic acid;(2E)-2-hydroxyimino-2-phenylacetonitrile is CCOP(=O)(O)NC.N#C/C(=N/O)c1ccccc1.
What is the InChIKey of ethoxy-N-methylphosphonamidic acid;(2E)-2-hydroxyimino-2-phenylacetonitrile?
The InChIKey is CAZWDPUMSAGMKC-DQMXGCRQSA-N. The full InChI is InChI=1S/C8H6N2O.C3H10NO3P/c9-6-8(10-11)7-4-2-1-3-5-7;1-3-7-8(5,6)4-2/h1-5,11H;3H2,1-2H3,(H2,4,5,6)/b10-8-;.
What are the key properties of ethoxy-N-methylphosphonamidic acid;(2E)-2-hydroxyimino-2-phenylacetonitrile?
ethoxy-N-methylphosphonamidic acid;(2E)-2-hydroxyimino-2-phenylacetonitrile has a molecular weight of 285.24 g/mol, XLogP of 1.73, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxy-N-methylphosphonamidic acid;(2E)-2-hydroxyimino-2-phenylacetonitrile is sourced from PubChem (CID 20842988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).