(E)-N-[amino(ethoxy)phosphoryl]oxybenzenecarboximidoyl cyanide

C10H12N3O3P — CID 101123811

IUPAC(E)-N-[amino(ethoxy)phosphoryl]oxybenzenecarboximidoyl cyanide
SMILESCCOP(N)(=O)O/N=C(/C#N)c1ccccc1
InChIInChI=1S/C10H12N3O3P/c1-2-15-17(12,14)16-13-10(8-11)9-6-4-3-5-7-9/h3-7H,2H2,1H3,(H2,12,14)/b13-10-
InChIKeyPZSUCXYWSUJBSD-RAXLEYEMSA-N
MW253.20 g/mol
LogP2.03
Rot. Bonds5

About (E)-N-[amino(ethoxy)phosphoryl]oxybenzenecarboximidoyl cyanide

(E)-N-[amino(ethoxy)phosphoryl]oxybenzenecarboximidoyl cyanide (PubChem CID 101123811) has the molecular formula C10H12N3O3P and a molecular weight of 253.20 g/mol. Its IUPAC name is (E)-N-[amino(ethoxy)phosphoryl]oxybenzenecarboximidoyl cyanide.

Molecular Properties

Compound Name(E)-N-[amino(ethoxy)phosphoryl]oxybenzenecarboximidoyl cyanide
PubChem CID101123811
Molecular FormulaC10H12N3O3P
Molecular Weight253.20 g/mol
Exact Mass253.06
IUPAC Name(E)-N-[amino(ethoxy)phosphoryl]oxybenzenecarboximidoyl cyanide
SMILESCCOP(N)(=O)O/N=C(/C#N)c1ccccc1
InChIInChI=1S/C10H12N3O3P/c1-2-15-17(12,14)16-13-10(8-11)9-6-4-3-5-7-9/h3-7H,2H2,1H3,(H2,12,14)/b13-10-
InChIKeyPZSUCXYWSUJBSD-RAXLEYEMSA-N
XLogP2.03
TPSA97.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.20
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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

ethoxy-N-methylphosphonamidic acid;(2E)-2-hydroxyimino-2-phenylacetonitrile
CID 20842988
N-pentoxybenzenecarboximidoyl cyanide
CID 175114895
[[cyano(phenyl)methylidene]amino] benzoate
CID 73037880
[[cyano(phenyl)methylidene]amino] butane-1-sulfonate
CID 87424810
[[cyano(phenyl)methylidene]amino] 2-methylprop-2-enoate
CID 76686683
tert-butyl [(Z)-[cyano(phenyl)methylidene]amino] carbonate
CID 5365066
2-hydroxyimino-2-phenylacetonitrile;methyl cyanate
CID 173433302
ethyl 4,4-dicyano-3-phenylbut-3-enoate
CID 10514187
ethyl (2E)-2-cyano-2-diphenoxyphosphoryloxyiminoacetate
CID 59360861
(Z)-2-diethoxyphosphoryl-1-ethoxy-2-phenylethenol
CID 134873610
diethyl 1-phenylprop-1-enyl phosphate
CID 71355749
diethoxyphosphoryl (E)-N-phenylmethoxybenzenecarboximidate
CID 134865341

Frequently Asked Questions

What is the IUPAC name of (E)-N-[amino(ethoxy)phosphoryl]oxybenzenecarboximidoyl cyanide?
The IUPAC name of (E)-N-[amino(ethoxy)phosphoryl]oxybenzenecarboximidoyl cyanide (CID 101123811) is (E)-N-[amino(ethoxy)phosphoryl]oxybenzenecarboximidoyl cyanide.
What is the SMILES notation for (E)-N-[amino(ethoxy)phosphoryl]oxybenzenecarboximidoyl cyanide?
The canonical SMILES for (E)-N-[amino(ethoxy)phosphoryl]oxybenzenecarboximidoyl cyanide is CCOP(N)(=O)O/N=C(/C#N)c1ccccc1.
What is the InChIKey of (E)-N-[amino(ethoxy)phosphoryl]oxybenzenecarboximidoyl cyanide?
The InChIKey is PZSUCXYWSUJBSD-RAXLEYEMSA-N. The full InChI is InChI=1S/C10H12N3O3P/c1-2-15-17(12,14)16-13-10(8-11)9-6-4-3-5-7-9/h3-7H,2H2,1H3,(H2,12,14)/b13-10-.
What are the key properties of (E)-N-[amino(ethoxy)phosphoryl]oxybenzenecarboximidoyl cyanide?
(E)-N-[amino(ethoxy)phosphoryl]oxybenzenecarboximidoyl cyanide has a molecular weight of 253.20 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[amino(ethoxy)phosphoryl]oxybenzenecarboximidoyl cyanide is sourced from PubChem (CID 101123811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).