4-amino-2-(diethoxyphosphorylmethoxy)benzonitrile

C12H17N2O4P — CID 59810072

IUPAC4-amino-2-(diethoxyphosphorylmethoxy)benzonitrile
SMILESCCOP(=O)(COc1cc(N)ccc1C#N)OCC
InChIInChI=1S/C12H17N2O4P/c1-3-17-19(15,18-4-2)9-16-12-7-11(14)6-5-10(12)8-13/h5-7H,3-4,9,14H2,1-2H3
InChIKeyBSGGHVWHABAASA-UHFFFAOYSA-N
MW284.25 g/mol
LogP2.74
Rot. Bonds7

About 4-amino-2-(diethoxyphosphorylmethoxy)benzonitrile

4-amino-2-(diethoxyphosphorylmethoxy)benzonitrile (PubChem CID 59810072) has the molecular formula C12H17N2O4P and a molecular weight of 284.25 g/mol. Its IUPAC name is 4-amino-2-(diethoxyphosphorylmethoxy)benzonitrile.

Molecular Properties

Compound Name4-amino-2-(diethoxyphosphorylmethoxy)benzonitrile
PubChem CID59810072
Molecular FormulaC12H17N2O4P
Molecular Weight284.25 g/mol
Exact Mass284.09
IUPAC Name4-amino-2-(diethoxyphosphorylmethoxy)benzonitrile
SMILESCCOP(=O)(COc1cc(N)ccc1C#N)OCC
InChIInChI=1S/C12H17N2O4P/c1-3-17-19(15,18-4-2)9-16-12-7-11(14)6-5-10(12)8-13/h5-7H,3-4,9,14H2,1-2H3
InChIKeyBSGGHVWHABAASA-UHFFFAOYSA-N
XLogP2.74
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.25
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(diethoxyphosphorylmethoxy)benzonitrile?
The IUPAC name of 4-amino-2-(diethoxyphosphorylmethoxy)benzonitrile (CID 59810072) is 4-amino-2-(diethoxyphosphorylmethoxy)benzonitrile.
What is the SMILES notation for 4-amino-2-(diethoxyphosphorylmethoxy)benzonitrile?
The canonical SMILES for 4-amino-2-(diethoxyphosphorylmethoxy)benzonitrile is CCOP(=O)(COc1cc(N)ccc1C#N)OCC.
What is the InChIKey of 4-amino-2-(diethoxyphosphorylmethoxy)benzonitrile?
The InChIKey is BSGGHVWHABAASA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N2O4P/c1-3-17-19(15,18-4-2)9-16-12-7-11(14)6-5-10(12)8-13/h5-7H,3-4,9,14H2,1-2H3.
What are the key properties of 4-amino-2-(diethoxyphosphorylmethoxy)benzonitrile?
4-amino-2-(diethoxyphosphorylmethoxy)benzonitrile has a molecular weight of 284.25 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(diethoxyphosphorylmethoxy)benzonitrile is sourced from PubChem (CID 59810072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).