[[(3,4-dimethoxyphenyl)-nitromethoxy]carbonylamino]methylphosphonic acid

C11H15N2O9P — CID 19936032

IUPAC[[(3,4-dimethoxyphenyl)-nitromethoxy]carbonylamino]methylphosphonic acid
SMILESCOc1ccc(C(OC(=O)NCP(=O)(O)O)[N+](=O)[O-])cc1OC
InChIInChI=1S/C11H15N2O9P/c1-20-8-4-3-7(5-9(8)21-2)10(13(15)16)22-11(14)12-6-23(17,18)19/h3-5,10H,6H2,1-2H3,(H,12,14)(H2,17,18,19)
InChIKeyXBJPVGHWWXQYEZ-UHFFFAOYSA-N
MW350.22 g/mol
LogP0.84
Rot. Bonds7

About [[(3,4-dimethoxyphenyl)-nitromethoxy]carbonylamino]methylphosphonic acid

[[(3,4-dimethoxyphenyl)-nitromethoxy]carbonylamino]methylphosphonic acid (PubChem CID 19936032) has the molecular formula C11H15N2O9P and a molecular weight of 350.22 g/mol. Its IUPAC name is [[(3,4-dimethoxyphenyl)-nitromethoxy]carbonylamino]methylphosphonic acid.

Molecular Properties

Compound Name[[(3,4-dimethoxyphenyl)-nitromethoxy]carbonylamino]methylphosphonic acid
PubChem CID19936032
Molecular FormulaC11H15N2O9P
Molecular Weight350.22 g/mol
Exact Mass350.05
IUPAC Name[[(3,4-dimethoxyphenyl)-nitromethoxy]carbonylamino]methylphosphonic acid
SMILESCOc1ccc(C(OC(=O)NCP(=O)(O)O)[N+](=O)[O-])cc1OC
InChIInChI=1S/C11H15N2O9P/c1-20-8-4-3-7(5-9(8)21-2)10(13(15)16)22-11(14)12-6-23(17,18)19/h3-5,10H,6H2,1-2H3,(H,12,14)(H2,17,18,19)
InChIKeyXBJPVGHWWXQYEZ-UHFFFAOYSA-N
XLogP0.84
TPSA157.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.22
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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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Related Compounds

[(3,4-dimethoxyphenyl)-nitromethyl] carbamate
CID 57260971
[(3,4-dimethoxyphenyl)-nitromethyl] formate
CID 19385042
N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-5-nitrofuran-2-carboxamide
CID 90613302
dimethyl 2-[1-(3,4-dimethoxyphenyl)-2-nitroethyl]propanedioate
CID 3123293
(4S)-4-(3,4-dimethoxyphenyl)-5-nitropentan-2-one
CID 46201853
2-(3,4-dimethoxyphenyl)-4-nitrobutanoic acid
CID 70050014
(3,4-dimethoxyphenyl)-(4-nitrophenyl)methanol
CID 91678450
[(1R)-2-benzamido-1-(3,4-dimethoxyphenyl)ethyl] benzoate
CID 138523236
methyl (2R,3S)-2-acetyl-3-(3,4-dimethoxyphenyl)-4-nitrobutanoate
CID 7357128
2-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)-2-methoxyethyl]acetamide
CID 70589342
S-[1-(3,4-dimethoxyphenyl)-2-nitroethyl] ethanethioate
CID 134109071
2-(3,4-dimethoxyphenyl)-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]acetamide
CID 47005175

Frequently Asked Questions

What is the IUPAC name of [[(3,4-dimethoxyphenyl)-nitromethoxy]carbonylamino]methylphosphonic acid?
The IUPAC name of [[(3,4-dimethoxyphenyl)-nitromethoxy]carbonylamino]methylphosphonic acid (CID 19936032) is [[(3,4-dimethoxyphenyl)-nitromethoxy]carbonylamino]methylphosphonic acid.
What is the SMILES notation for [[(3,4-dimethoxyphenyl)-nitromethoxy]carbonylamino]methylphosphonic acid?
The canonical SMILES for [[(3,4-dimethoxyphenyl)-nitromethoxy]carbonylamino]methylphosphonic acid is COc1ccc(C(OC(=O)NCP(=O)(O)O)[N+](=O)[O-])cc1OC.
What is the InChIKey of [[(3,4-dimethoxyphenyl)-nitromethoxy]carbonylamino]methylphosphonic acid?
The InChIKey is XBJPVGHWWXQYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N2O9P/c1-20-8-4-3-7(5-9(8)21-2)10(13(15)16)22-11(14)12-6-23(17,18)19/h3-5,10H,6H2,1-2H3,(H,12,14)(H2,17,18,19).
What are the key properties of [[(3,4-dimethoxyphenyl)-nitromethoxy]carbonylamino]methylphosphonic acid?
[[(3,4-dimethoxyphenyl)-nitromethoxy]carbonylamino]methylphosphonic acid has a molecular weight of 350.22 g/mol, XLogP of 0.84, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[(3,4-dimethoxyphenyl)-nitromethoxy]carbonylamino]methylphosphonic acid is sourced from PubChem (CID 19936032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).