3-bromo-4-(diethoxyphosphorylmethyl)benzonitrile

C12H15BrNO3P — CID 166609655

IUPAC3-bromo-4-(diethoxyphosphorylmethyl)benzonitrile
SMILESCCOP(=O)(Cc1ccc(C#N)cc1Br)OCC
InChIInChI=1S/C12H15BrNO3P/c1-3-16-18(15,17-4-2)9-11-6-5-10(8-14)7-12(11)13/h5-7H,3-4,9H2,1-2H3
InChIKeyMXBULFRPCUZGGX-UHFFFAOYSA-N
MW332.13 g/mol
LogP4.09
Rot. Bonds6

About 3-bromo-4-(diethoxyphosphorylmethyl)benzonitrile

3-bromo-4-(diethoxyphosphorylmethyl)benzonitrile (PubChem CID 166609655) has the molecular formula C12H15BrNO3P and a molecular weight of 332.13 g/mol. Its IUPAC name is 3-bromo-4-(diethoxyphosphorylmethyl)benzonitrile.

Molecular Properties

Compound Name3-bromo-4-(diethoxyphosphorylmethyl)benzonitrile
PubChem CID166609655
Molecular FormulaC12H15BrNO3P
Molecular Weight332.13 g/mol
Exact Mass331.00
IUPAC Name3-bromo-4-(diethoxyphosphorylmethyl)benzonitrile
SMILESCCOP(=O)(Cc1ccc(C#N)cc1Br)OCC
InChIInChI=1S/C12H15BrNO3P/c1-3-16-18(15,17-4-2)9-11-6-5-10(8-14)7-12(11)13/h5-7H,3-4,9H2,1-2H3
InChIKeyMXBULFRPCUZGGX-UHFFFAOYSA-N
XLogP4.09
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.13
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(diethoxyphosphorylmethyl)benzonitrile?
The IUPAC name of 3-bromo-4-(diethoxyphosphorylmethyl)benzonitrile (CID 166609655) is 3-bromo-4-(diethoxyphosphorylmethyl)benzonitrile.
What is the SMILES notation for 3-bromo-4-(diethoxyphosphorylmethyl)benzonitrile?
The canonical SMILES for 3-bromo-4-(diethoxyphosphorylmethyl)benzonitrile is CCOP(=O)(Cc1ccc(C#N)cc1Br)OCC.
What is the InChIKey of 3-bromo-4-(diethoxyphosphorylmethyl)benzonitrile?
The InChIKey is MXBULFRPCUZGGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrNO3P/c1-3-16-18(15,17-4-2)9-11-6-5-10(8-14)7-12(11)13/h5-7H,3-4,9H2,1-2H3.
What are the key properties of 3-bromo-4-(diethoxyphosphorylmethyl)benzonitrile?
3-bromo-4-(diethoxyphosphorylmethyl)benzonitrile has a molecular weight of 332.13 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(diethoxyphosphorylmethyl)benzonitrile is sourced from PubChem (CID 166609655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).