3-(diethoxyphosphorylmethyl)-4-nitrobenzoic acid

C12H16NO7P — CID 126482181

IUPAC3-(diethoxyphosphorylmethyl)-4-nitrobenzoic acid
SMILESCCOP(=O)(Cc1cc(C(=O)O)ccc1[N+](=O)[O-])OCC
InChIInChI=1S/C12H16NO7P/c1-3-19-21(18,20-4-2)8-10-7-9(12(14)15)5-6-11(10)13(16)17/h5-7H,3-4,8H2,1-2H3,(H,14,15)
InChIKeyURSJOIDJHJOJGN-UHFFFAOYSA-N
MW317.23 g/mol
LogP3.06
Rot. Bonds8

About 3-(diethoxyphosphorylmethyl)-4-nitrobenzoic acid

3-(diethoxyphosphorylmethyl)-4-nitrobenzoic acid (PubChem CID 126482181) has the molecular formula C12H16NO7P and a molecular weight of 317.23 g/mol. Its IUPAC name is 3-(diethoxyphosphorylmethyl)-4-nitrobenzoic acid.

Molecular Properties

Compound Name3-(diethoxyphosphorylmethyl)-4-nitrobenzoic acid
PubChem CID126482181
Molecular FormulaC12H16NO7P
Molecular Weight317.23 g/mol
Exact Mass317.07
IUPAC Name3-(diethoxyphosphorylmethyl)-4-nitrobenzoic acid
SMILESCCOP(=O)(Cc1cc(C(=O)O)ccc1[N+](=O)[O-])OCC
InChIInChI=1S/C12H16NO7P/c1-3-19-21(18,20-4-2)8-10-7-9(12(14)15)5-6-11(10)13(16)17/h5-7H,3-4,8H2,1-2H3,(H,14,15)
InChIKeyURSJOIDJHJOJGN-UHFFFAOYSA-N
XLogP3.06
TPSA115.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.23
LogP ≤ 53.06
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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Related Compounds

1,3-dichloro-2-[3-(diethoxyphosphorylmethyl)-4-nitrophenoxy]-5-(trifluoromethyl)benzene
CID 13239689
(3-ethyl-4-nitrobenzoyl) 3-ethyl-4-nitrobenzoate
CID 87266412
3-ethyl-4-nitrobenzamide
CID 67525718
3-[(3,3-dimethylbutylamino)methyl]-4-nitrobenzoic acid
CID 70346726
3-nitro-4-pentylbenzoic acid
CID 70306199
3-[(2R)-butan-2-yl]oxy-4-nitrobenzoic acid
CID 94357881
3-tert-butyl-4-nitrobenzoic acid
CID 131376694
3-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-nitrobenzoic acid
CID 70087450
methanesulfonic acid;3-methyl-4-nitrobenzoic acid
CID 159529273
methyl 3-(diethoxyphosphorylmethyl)-2-nitrobenzoate
CID 54332340
4-(methylperoxymethyl)-3-nitrobenzoic acid
CID 89046759
3-(methylamino)-4-nitrobenzoic acid
CID 22184623

Frequently Asked Questions

What is the IUPAC name of 3-(diethoxyphosphorylmethyl)-4-nitrobenzoic acid?
The IUPAC name of 3-(diethoxyphosphorylmethyl)-4-nitrobenzoic acid (CID 126482181) is 3-(diethoxyphosphorylmethyl)-4-nitrobenzoic acid.
What is the SMILES notation for 3-(diethoxyphosphorylmethyl)-4-nitrobenzoic acid?
The canonical SMILES for 3-(diethoxyphosphorylmethyl)-4-nitrobenzoic acid is CCOP(=O)(Cc1cc(C(=O)O)ccc1[N+](=O)[O-])OCC.
What is the InChIKey of 3-(diethoxyphosphorylmethyl)-4-nitrobenzoic acid?
The InChIKey is URSJOIDJHJOJGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16NO7P/c1-3-19-21(18,20-4-2)8-10-7-9(12(14)15)5-6-11(10)13(16)17/h5-7H,3-4,8H2,1-2H3,(H,14,15).
What are the key properties of 3-(diethoxyphosphorylmethyl)-4-nitrobenzoic acid?
3-(diethoxyphosphorylmethyl)-4-nitrobenzoic acid has a molecular weight of 317.23 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethoxyphosphorylmethyl)-4-nitrobenzoic acid is sourced from PubChem (CID 126482181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).