1-(diethoxyphosphorylmethyl)-2-isocyanobenzene

C12H16NO3P — CID 11436695

IUPAC1-(diethoxyphosphorylmethyl)-2-isocyanobenzene
SMILES[C-]#[N+]c1ccccc1CP(=O)(OCC)OCC
InChIInChI=1S/C12H16NO3P/c1-4-15-17(14,16-5-2)10-11-8-6-7-9-12(11)13-3/h6-9H,4-5,10H2,1-2H3
InChIKeyNNXBQIRLYGBQTP-UHFFFAOYSA-N
MW253.24 g/mol
LogP4.00
Rot. Bonds6

About 1-(diethoxyphosphorylmethyl)-2-isocyanobenzene

1-(diethoxyphosphorylmethyl)-2-isocyanobenzene (PubChem CID 11436695) has the molecular formula C12H16NO3P and a molecular weight of 253.24 g/mol. Its IUPAC name is 1-(diethoxyphosphorylmethyl)-2-isocyanobenzene.

Molecular Properties

Compound Name1-(diethoxyphosphorylmethyl)-2-isocyanobenzene
PubChem CID11436695
Molecular FormulaC12H16NO3P
Molecular Weight253.24 g/mol
Exact Mass253.09
IUPAC Name1-(diethoxyphosphorylmethyl)-2-isocyanobenzene
SMILES[C-]#[N+]c1ccccc1CP(=O)(OCC)OCC
InChIInChI=1S/C12H16NO3P/c1-4-15-17(14,16-5-2)10-11-8-6-7-9-12(11)13-3/h6-9H,4-5,10H2,1-2H3
InChIKeyNNXBQIRLYGBQTP-UHFFFAOYSA-N
XLogP4.00
TPSA39.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.24
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(diethoxyphosphorylmethyl)-2-(2-methoxyethoxy)benzene
CID 87175437
methyl 2-(diethoxyphosphorylmethyl)benzenesulfonate
CID 156768430
1-(diethoxyphosphorylmethyl)phenanthrene
CID 141159184
1-[[benzyl(ethoxy)phosphoryl]oxymethyl]-2-chlorobenzene
CID 173306298
methyl 2-[[2-(diethoxyphosphorylmethyl)phenyl]methylamino]propanoate
CID 19801625
4-(diethoxyphosphorylmethyl)-1,3-benzothiazole
CID 171779196
2-(diethoxyphosphorylmethyl)-5-formylbenzene-1,4-dicarbonitrile;4-isocyano-2,5-bis[(E)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]benzonitrile
CID 91118277
bis(2-(diethoxyphosphorylmethyl)pyridine);platinum(2+);dichloride;hydrate
CID 139065832
2-bromo-1-(diethoxyphosphorylmethyl)-3,4-difluorobenzene
CID 171157622
4,5-bis(diethoxyphosphorylmethyl)benzene-1,2-dicarbonitrile
CID 135072070
3-(diethoxyphosphorylmethyl)-N-methylfuran-2-amine
CID 151824038
2-(dimethoxyphosphorylmethyl)benzenethiol
CID 14265948

Frequently Asked Questions

What is the IUPAC name of 1-(diethoxyphosphorylmethyl)-2-isocyanobenzene?
The IUPAC name of 1-(diethoxyphosphorylmethyl)-2-isocyanobenzene (CID 11436695) is 1-(diethoxyphosphorylmethyl)-2-isocyanobenzene.
What is the SMILES notation for 1-(diethoxyphosphorylmethyl)-2-isocyanobenzene?
The canonical SMILES for 1-(diethoxyphosphorylmethyl)-2-isocyanobenzene is [C-]#[N+]c1ccccc1CP(=O)(OCC)OCC.
What is the InChIKey of 1-(diethoxyphosphorylmethyl)-2-isocyanobenzene?
The InChIKey is NNXBQIRLYGBQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16NO3P/c1-4-15-17(14,16-5-2)10-11-8-6-7-9-12(11)13-3/h6-9H,4-5,10H2,1-2H3.
What are the key properties of 1-(diethoxyphosphorylmethyl)-2-isocyanobenzene?
1-(diethoxyphosphorylmethyl)-2-isocyanobenzene has a molecular weight of 253.24 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diethoxyphosphorylmethyl)-2-isocyanobenzene is sourced from PubChem (CID 11436695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).