methyl 3-(diethoxyphosphorylmethyl)-2-nitrobenzoate

C13H18NO7P — CID 54332340

IUPACmethyl 3-(diethoxyphosphorylmethyl)-2-nitrobenzoate
SMILESCCOP(=O)(Cc1cccc(C(=O)OC)c1[N+](=O)[O-])OCC
InChIInChI=1S/C13H18NO7P/c1-4-20-22(18,21-5-2)9-10-7-6-8-11(13(15)19-3)12(10)14(16)17/h6-8H,4-5,9H2,1-3H3
InChIKeySZFIHMFCIPJPOA-UHFFFAOYSA-N
MW331.26 g/mol
LogP3.15
Rot. Bonds8

About methyl 3-(diethoxyphosphorylmethyl)-2-nitrobenzoate

methyl 3-(diethoxyphosphorylmethyl)-2-nitrobenzoate (PubChem CID 54332340) has the molecular formula C13H18NO7P and a molecular weight of 331.26 g/mol. Its IUPAC name is methyl 3-(diethoxyphosphorylmethyl)-2-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-(diethoxyphosphorylmethyl)-2-nitrobenzoate
PubChem CID54332340
Molecular FormulaC13H18NO7P
Molecular Weight331.26 g/mol
Exact Mass331.08
IUPAC Namemethyl 3-(diethoxyphosphorylmethyl)-2-nitrobenzoate
SMILESCCOP(=O)(Cc1cccc(C(=O)OC)c1[N+](=O)[O-])OCC
InChIInChI=1S/C13H18NO7P/c1-4-20-22(18,21-5-2)9-10-7-6-8-11(13(15)19-3)12(10)14(16)17/h6-8H,4-5,9H2,1-3H3
InChIKeySZFIHMFCIPJPOA-UHFFFAOYSA-N
XLogP3.15
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.26
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

Analyze methyl 3-(diethoxyphosphorylmethyl)-2-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-(dimethoxyphosphorylmethyl)-6-nitrobenzoate
CID 101043021
acetyl 3-ethyl-2-nitrobenzoate
CID 54068023
ethyl 2-nitro-3-(2-oxopropyl)benzoate
CID 134642479
diethyl 2-nitrobenzene-1,3-dicarboxylate
CID 51358457
methyl 3-[3-(2-chlorophenyl)-3-oxopropanoyl]-2-nitrobenzoate
CID 70432748
3-(3-ethoxycarbonyl-2-nitrophenyl)propanoic acid
CID 134644332
methyl 3-[acetyl(ethyl)amino]-2-nitrobenzoate
CID 18354877
3-ethyl-2-nitrobenzoyl chloride
CID 139644229
3-(diethoxyphosphorylmethyl)-4-nitrobenzoic acid
CID 126482181
ethyl 3-bromo-2-nitrobenzoate
CID 46311278
ethyl 4-[(2-methoxycarbonylphenyl)methyl]-3-nitrobenzoate
CID 58872405
1,3-bis(diethoxyphosphorylmethyl)-5-nitrobenzene
CID 132525939

Frequently Asked Questions

What is the IUPAC name of methyl 3-(diethoxyphosphorylmethyl)-2-nitrobenzoate?
The IUPAC name of methyl 3-(diethoxyphosphorylmethyl)-2-nitrobenzoate (CID 54332340) is methyl 3-(diethoxyphosphorylmethyl)-2-nitrobenzoate.
What is the SMILES notation for methyl 3-(diethoxyphosphorylmethyl)-2-nitrobenzoate?
The canonical SMILES for methyl 3-(diethoxyphosphorylmethyl)-2-nitrobenzoate is CCOP(=O)(Cc1cccc(C(=O)OC)c1[N+](=O)[O-])OCC.
What is the InChIKey of methyl 3-(diethoxyphosphorylmethyl)-2-nitrobenzoate?
The InChIKey is SZFIHMFCIPJPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18NO7P/c1-4-20-22(18,21-5-2)9-10-7-6-8-11(13(15)19-3)12(10)14(16)17/h6-8H,4-5,9H2,1-3H3.
What are the key properties of methyl 3-(diethoxyphosphorylmethyl)-2-nitrobenzoate?
methyl 3-(diethoxyphosphorylmethyl)-2-nitrobenzoate has a molecular weight of 331.26 g/mol, XLogP of 3.15, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(diethoxyphosphorylmethyl)-2-nitrobenzoate is sourced from PubChem (CID 54332340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).