methyl 3-(dimethylamino)-2-(5-methoxy-2-nitrophenyl)propanoate

C13H18N2O5 — CID 10924000

IUPACmethyl 3-(dimethylamino)-2-(5-methoxy-2-nitrophenyl)propanoate
SMILESCOC(=O)C(CN(C)C)c1cc(OC)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O5/c1-14(2)8-11(13(16)20-4)10-7-9(19-3)5-6-12(10)15(17)18/h5-7,11H,8H2,1-4H3
InChIKeyRXYYKLIJHKZFRS-UHFFFAOYSA-N
MW282.30 g/mol
LogP1.42
Rot. Bonds6

About methyl 3-(dimethylamino)-2-(5-methoxy-2-nitrophenyl)propanoate

methyl 3-(dimethylamino)-2-(5-methoxy-2-nitrophenyl)propanoate (PubChem CID 10924000) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is methyl 3-(dimethylamino)-2-(5-methoxy-2-nitrophenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-(dimethylamino)-2-(5-methoxy-2-nitrophenyl)propanoate
PubChem CID10924000
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Namemethyl 3-(dimethylamino)-2-(5-methoxy-2-nitrophenyl)propanoate
SMILESCOC(=O)C(CN(C)C)c1cc(OC)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O5/c1-14(2)8-11(13(16)20-4)10-7-9(19-3)5-6-12(10)15(17)18/h5-7,11H,8H2,1-4H3
InChIKeyRXYYKLIJHKZFRS-UHFFFAOYSA-N
XLogP1.42
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 51.42
H-Bond Donors ≤ 50
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'}

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Related Compounds

ethyl N-(5-methoxy-2-nitrophenyl)-N-methylcarbamate
CID 141127890
3-bromo-1-(5-methoxy-2-nitrophenyl)propane-1,2-diol
CID 171861137
2-[ethoxy(methoxy)methyl]-4-methoxy-1-nitrobenzene
CID 145139314
methyl 2-chloro-3-(4-methoxy-2-nitrophenyl)propanoate
CID 83194461
4-methoxy-3-(5-methoxy-2-nitrophenyl)butan-1-ol
CID 135375254
3-(4-methoxy-2-nitrophenyl)pentan-2-one
CID 55161989
methyl 2-(4-methoxy-2-nitroanilino)propanoate
CID 43515163
5-methoxy-N,N-dimethyl-2-nitroaniline
CID 19827456
methyl 3-hydroxy-2-(4-methoxy-2-nitroanilino)propanoate
CID 62004734
sodium methyl 2-cyano-2-(4-methoxy-2-nitrophenyl)acetate
CID 70160824
(5-methoxy-2-nitrophenyl)methyl acetate
CID 70659279
4-methoxy-2-(5-methoxy-2-nitrophenyl)-1-nitrobenzene
CID 12582438

Frequently Asked Questions

What is the IUPAC name of methyl 3-(dimethylamino)-2-(5-methoxy-2-nitrophenyl)propanoate?
The IUPAC name of methyl 3-(dimethylamino)-2-(5-methoxy-2-nitrophenyl)propanoate (CID 10924000) is methyl 3-(dimethylamino)-2-(5-methoxy-2-nitrophenyl)propanoate.
What is the SMILES notation for methyl 3-(dimethylamino)-2-(5-methoxy-2-nitrophenyl)propanoate?
The canonical SMILES for methyl 3-(dimethylamino)-2-(5-methoxy-2-nitrophenyl)propanoate is COC(=O)C(CN(C)C)c1cc(OC)ccc1[N+](=O)[O-].
What is the InChIKey of methyl 3-(dimethylamino)-2-(5-methoxy-2-nitrophenyl)propanoate?
The InChIKey is RXYYKLIJHKZFRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-14(2)8-11(13(16)20-4)10-7-9(19-3)5-6-12(10)15(17)18/h5-7,11H,8H2,1-4H3.
What are the key properties of methyl 3-(dimethylamino)-2-(5-methoxy-2-nitrophenyl)propanoate?
methyl 3-(dimethylamino)-2-(5-methoxy-2-nitrophenyl)propanoate has a molecular weight of 282.30 g/mol, XLogP of 1.42, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(dimethylamino)-2-(5-methoxy-2-nitrophenyl)propanoate is sourced from PubChem (CID 10924000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).