methyl 3-methoxy-5-nitro-4-(oxetan-3-ylmethylamino)benzoate

C13H16N2O6 — CID 164554307

IUPACmethyl 3-methoxy-5-nitro-4-(oxetan-3-ylmethylamino)benzoate
SMILESCOC(=O)c1cc(OC)c(NCC2COC2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H16N2O6/c1-19-11-4-9(13(16)20-2)3-10(15(17)18)12(11)14-5-8-6-21-7-8/h3-4,8,14H,5-7H2,1-2H3
InChIKeyFAILWVMNXABJPC-UHFFFAOYSA-N
MW296.28 g/mol
LogP1.45
Rot. Bonds6

About methyl 3-methoxy-5-nitro-4-(oxetan-3-ylmethylamino)benzoate

methyl 3-methoxy-5-nitro-4-(oxetan-3-ylmethylamino)benzoate (PubChem CID 164554307) has the molecular formula C13H16N2O6 and a molecular weight of 296.28 g/mol. Its IUPAC name is methyl 3-methoxy-5-nitro-4-(oxetan-3-ylmethylamino)benzoate.

Molecular Properties

Compound Namemethyl 3-methoxy-5-nitro-4-(oxetan-3-ylmethylamino)benzoate
PubChem CID164554307
Molecular FormulaC13H16N2O6
Molecular Weight296.28 g/mol
Exact Mass296.10
IUPAC Namemethyl 3-methoxy-5-nitro-4-(oxetan-3-ylmethylamino)benzoate
SMILESCOC(=O)c1cc(OC)c(NCC2COC2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H16N2O6/c1-19-11-4-9(13(16)20-2)3-10(15(17)18)12(11)14-5-8-6-21-7-8/h3-4,8,14H,5-7H2,1-2H3
InChIKeyFAILWVMNXABJPC-UHFFFAOYSA-N
XLogP1.45
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 51.45
H-Bond Donors ≤ 51
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'}

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Related Compounds

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CID 166624997
3-methoxy-5-nitro-4-[(1-phenylmethoxycarbonylpyrrolidin-3-yl)methylamino]benzoic acid
CID 146346055
methyl 4-chloro-3-methoxy-5-nitrobenzoate;methyl 4-hydroxy-3-methoxy-5-nitrobenzoate
CID 159789127
methyl 4-nitro-3-(oxan-4-yloxy)benzoate
CID 23204736
4-(4-aminobutylamino)-3-methoxy-5-nitrobenzamide;hydrochloride
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3-(4-carbamoyl-2-methoxy-6-nitroanilino)propyl carbamate
CID 175091688
4-(4-carbamoyl-2-methoxy-6-nitroanilino)butylcarbamic acid
CID 131986543
methyl 3-hydroxy-4-methoxy-5-nitrobenzoate
CID 171036678
methyl 3-nitro-4-(trimethylsilylmethoxy)benzoate
CID 56529289
methyl 4-nitro-3-(thietan-3-ylmethylamino)benzoate
CID 178135764
methyl 3-but-2-enyl-5-nitro-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylate
CID 156754849

Frequently Asked Questions

What is the IUPAC name of methyl 3-methoxy-5-nitro-4-(oxetan-3-ylmethylamino)benzoate?
The IUPAC name of methyl 3-methoxy-5-nitro-4-(oxetan-3-ylmethylamino)benzoate (CID 164554307) is methyl 3-methoxy-5-nitro-4-(oxetan-3-ylmethylamino)benzoate.
What is the SMILES notation for methyl 3-methoxy-5-nitro-4-(oxetan-3-ylmethylamino)benzoate?
The canonical SMILES for methyl 3-methoxy-5-nitro-4-(oxetan-3-ylmethylamino)benzoate is COC(=O)c1cc(OC)c(NCC2COC2)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-methoxy-5-nitro-4-(oxetan-3-ylmethylamino)benzoate?
The InChIKey is FAILWVMNXABJPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O6/c1-19-11-4-9(13(16)20-2)3-10(15(17)18)12(11)14-5-8-6-21-7-8/h3-4,8,14H,5-7H2,1-2H3.
What are the key properties of methyl 3-methoxy-5-nitro-4-(oxetan-3-ylmethylamino)benzoate?
methyl 3-methoxy-5-nitro-4-(oxetan-3-ylmethylamino)benzoate has a molecular weight of 296.28 g/mol, XLogP of 1.45, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methoxy-5-nitro-4-(oxetan-3-ylmethylamino)benzoate is sourced from PubChem (CID 164554307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).