N-[dimethoxyphosphoryl(phenyl)methyl]-4-nitroaniline

C15H17N2O5P — CID 3632920

IUPACN-[dimethoxyphosphoryl(phenyl)methyl]-4-nitroaniline
SMILESCOP(=O)(OC)C(Nc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C15H17N2O5P/c1-21-23(20,22-2)15(12-6-4-3-5-7-12)16-13-8-10-14(11-9-13)17(18)19/h3-11,15-16H,1-2H3
InChIKeyLYEWFFIVWWQBIQ-UHFFFAOYSA-N
MW336.28 g/mol
LogP4.19
Rot. Bonds7

About N-[dimethoxyphosphoryl(phenyl)methyl]-4-nitroaniline

N-[dimethoxyphosphoryl(phenyl)methyl]-4-nitroaniline (PubChem CID 3632920) has the molecular formula C15H17N2O5P and a molecular weight of 336.28 g/mol. Its IUPAC name is N-[dimethoxyphosphoryl(phenyl)methyl]-4-nitroaniline.

Molecular Properties

Compound NameN-[dimethoxyphosphoryl(phenyl)methyl]-4-nitroaniline
PubChem CID3632920
Molecular FormulaC15H17N2O5P
Molecular Weight336.28 g/mol
Exact Mass336.09
IUPAC NameN-[dimethoxyphosphoryl(phenyl)methyl]-4-nitroaniline
SMILESCOP(=O)(OC)C(Nc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C15H17N2O5P/c1-21-23(20,22-2)15(12-6-4-3-5-7-12)16-13-8-10-14(11-9-13)17(18)19/h3-11,15-16H,1-2H3
InChIKeyLYEWFFIVWWQBIQ-UHFFFAOYSA-N
XLogP4.19
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.28
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[dimethoxyphosphoryl(phenyl)methyl]-4-nitroaniline?
The IUPAC name of N-[dimethoxyphosphoryl(phenyl)methyl]-4-nitroaniline (CID 3632920) is N-[dimethoxyphosphoryl(phenyl)methyl]-4-nitroaniline.
What is the SMILES notation for N-[dimethoxyphosphoryl(phenyl)methyl]-4-nitroaniline?
The canonical SMILES for N-[dimethoxyphosphoryl(phenyl)methyl]-4-nitroaniline is COP(=O)(OC)C(Nc1ccc([N+](=O)[O-])cc1)c1ccccc1.
What is the InChIKey of N-[dimethoxyphosphoryl(phenyl)methyl]-4-nitroaniline?
The InChIKey is LYEWFFIVWWQBIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N2O5P/c1-21-23(20,22-2)15(12-6-4-3-5-7-12)16-13-8-10-14(11-9-13)17(18)19/h3-11,15-16H,1-2H3.
What are the key properties of N-[dimethoxyphosphoryl(phenyl)methyl]-4-nitroaniline?
N-[dimethoxyphosphoryl(phenyl)methyl]-4-nitroaniline has a molecular weight of 336.28 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[dimethoxyphosphoryl(phenyl)methyl]-4-nitroaniline is sourced from PubChem (CID 3632920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).