methyl 3-(3-methoxy-2-methyl-3-oxopropoxy)-4-nitrobenzoate

C13H15NO7 — CID 175143200

IUPACmethyl 3-(3-methoxy-2-methyl-3-oxopropoxy)-4-nitrobenzoate
SMILESCOC(=O)c1ccc([N+](=O)[O-])c(OCC(C)C(=O)OC)c1
InChIInChI=1S/C13H15NO7/c1-8(12(15)19-2)7-21-11-6-9(13(16)20-3)4-5-10(11)14(17)18/h4-6,8H,7H2,1-3H3
InChIKeyROAZNANUIVDRFA-UHFFFAOYSA-N
MW297.26 g/mol
LogP1.57
Rot. Bonds6

About methyl 3-(3-methoxy-2-methyl-3-oxopropoxy)-4-nitrobenzoate

methyl 3-(3-methoxy-2-methyl-3-oxopropoxy)-4-nitrobenzoate (PubChem CID 175143200) has the molecular formula C13H15NO7 and a molecular weight of 297.26 g/mol. Its IUPAC name is methyl 3-(3-methoxy-2-methyl-3-oxopropoxy)-4-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-(3-methoxy-2-methyl-3-oxopropoxy)-4-nitrobenzoate
PubChem CID175143200
Molecular FormulaC13H15NO7
Molecular Weight297.26 g/mol
Exact Mass297.08
IUPAC Namemethyl 3-(3-methoxy-2-methyl-3-oxopropoxy)-4-nitrobenzoate
SMILESCOC(=O)c1ccc([N+](=O)[O-])c(OCC(C)C(=O)OC)c1
InChIInChI=1S/C13H15NO7/c1-8(12(15)19-2)7-21-11-6-9(13(16)20-3)4-5-10(11)14(17)18/h4-6,8H,7H2,1-3H3
InChIKeyROAZNANUIVDRFA-UHFFFAOYSA-N
XLogP1.57
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.26
LogP ≤ 51.57
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'}

Analyze methyl 3-(3-methoxy-2-methyl-3-oxopropoxy)-4-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

3-(3-amino-2-methyl-3-oxopropoxy)-4-nitrobenzoic acid
CID 55041397
methyl 3-(4-methoxybutoxy)-4-nitrobenzoate
CID 23286730
methyl 4-nitro-3-octoxybenzoate
CID 18462171
methyl 3-[2-(dimethylamino)ethoxy]-4-nitrobenzoate
CID 113223309
methyl 3-(2-butoxyethoxy)-4-nitrobenzoate
CID 115587323
methyl 3-[(2-bromo-5-methoxycarbonylphenyl)methoxy]-4-nitrobenzoate
CID 139932804
methyl 3-[2-(2-methylpropylcarbamoylamino)-2-oxoethoxy]-4-nitrobenzoate
CID 55562193
methyl 4-(aminomethyl)-3-nitrobenzoate
CID 53419662
methyl 3-nitro-4-(trimethylsilylmethoxy)benzoate
CID 56529289
methyl 3-(3-hydroxy-2-methylpropyl)sulfanyl-4-nitrobenzoate
CID 113374966
ethene;methyl 4-nitro-3-(2-oxobutyl)benzoate
CID 18946688
(2R)-2-(5-methoxycarbonyl-2-nitroanilino)propanoic acid
CID 95035028

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-methoxy-2-methyl-3-oxopropoxy)-4-nitrobenzoate?
The IUPAC name of methyl 3-(3-methoxy-2-methyl-3-oxopropoxy)-4-nitrobenzoate (CID 175143200) is methyl 3-(3-methoxy-2-methyl-3-oxopropoxy)-4-nitrobenzoate.
What is the SMILES notation for methyl 3-(3-methoxy-2-methyl-3-oxopropoxy)-4-nitrobenzoate?
The canonical SMILES for methyl 3-(3-methoxy-2-methyl-3-oxopropoxy)-4-nitrobenzoate is COC(=O)c1ccc([N+](=O)[O-])c(OCC(C)C(=O)OC)c1.
What is the InChIKey of methyl 3-(3-methoxy-2-methyl-3-oxopropoxy)-4-nitrobenzoate?
The InChIKey is ROAZNANUIVDRFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO7/c1-8(12(15)19-2)7-21-11-6-9(13(16)20-3)4-5-10(11)14(17)18/h4-6,8H,7H2,1-3H3.
What are the key properties of methyl 3-(3-methoxy-2-methyl-3-oxopropoxy)-4-nitrobenzoate?
methyl 3-(3-methoxy-2-methyl-3-oxopropoxy)-4-nitrobenzoate has a molecular weight of 297.26 g/mol, XLogP of 1.57, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-methoxy-2-methyl-3-oxopropoxy)-4-nitrobenzoate is sourced from PubChem (CID 175143200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).