methyl 3-hydroxy-2-(4-methoxy-2-nitroanilino)propanoate

C11H14N2O6 — CID 62004734

IUPACmethyl 3-hydroxy-2-(4-methoxy-2-nitroanilino)propanoate
SMILESCOC(=O)C(CO)Nc1ccc(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O6/c1-18-7-3-4-8(10(5-7)13(16)17)12-9(6-14)11(15)19-2/h3-5,9,12,14H,6H2,1-2H3
InChIKeyZELCQBSHTYCREB-UHFFFAOYSA-N
MW270.24 g/mol
LogP0.55
Rot. Bonds6

About methyl 3-hydroxy-2-(4-methoxy-2-nitroanilino)propanoate

methyl 3-hydroxy-2-(4-methoxy-2-nitroanilino)propanoate (PubChem CID 62004734) has the molecular formula C11H14N2O6 and a molecular weight of 270.24 g/mol. Its IUPAC name is methyl 3-hydroxy-2-(4-methoxy-2-nitroanilino)propanoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-2-(4-methoxy-2-nitroanilino)propanoate
PubChem CID62004734
Molecular FormulaC11H14N2O6
Molecular Weight270.24 g/mol
Exact Mass270.09
IUPAC Namemethyl 3-hydroxy-2-(4-methoxy-2-nitroanilino)propanoate
SMILESCOC(=O)C(CO)Nc1ccc(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O6/c1-18-7-3-4-8(10(5-7)13(16)17)12-9(6-14)11(15)19-2/h3-5,9,12,14H,6H2,1-2H3
InChIKeyZELCQBSHTYCREB-UHFFFAOYSA-N
XLogP0.55
TPSA110.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(4-chloro-2-nitroanilino)-3-hydroxypropanoate
CID 62004731
methyl 2-(4-methoxy-2-nitroanilino)propanoate
CID 43515163
methyl 3-hydroxy-2-[(3-nitro-4-pyridinyl)amino]propanoate
CID 62005492
4-methoxy-N-(3-methylbutan-2-yl)-2-nitroaniline
CID 43084346
3-amino-N-(4-methoxy-2-nitrophenyl)butanamide
CID 60835998
N-(2,2-difluoroethyl)-4-methoxy-2-nitroaniline
CID 79099283
4-(4-methoxy-2-nitroanilino)-3-methylbutan-1-ol
CID 66107109
N-heptan-3-yl-4-methoxy-2-nitroaniline
CID 63947328
methyl 2-[[2-(2,4-dinitroanilino)-3-hydroxypropanoyl]amino]-3-phenylpropanoate
CID 3697302
2-amino-N-(4-methoxy-2-nitrophenyl)-4-methylpentanamide
CID 43708269
1-N-(4-methoxy-2-nitrophenyl)-2-methylpropane-1,2-diamine
CID 78954867
4-hydroxy-N-(4-methoxy-2-nitrophenyl)pentanamide
CID 79204847

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-2-(4-methoxy-2-nitroanilino)propanoate?
The IUPAC name of methyl 3-hydroxy-2-(4-methoxy-2-nitroanilino)propanoate (CID 62004734) is methyl 3-hydroxy-2-(4-methoxy-2-nitroanilino)propanoate.
What is the SMILES notation for methyl 3-hydroxy-2-(4-methoxy-2-nitroanilino)propanoate?
The canonical SMILES for methyl 3-hydroxy-2-(4-methoxy-2-nitroanilino)propanoate is COC(=O)C(CO)Nc1ccc(OC)cc1[N+](=O)[O-].
What is the InChIKey of methyl 3-hydroxy-2-(4-methoxy-2-nitroanilino)propanoate?
The InChIKey is ZELCQBSHTYCREB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O6/c1-18-7-3-4-8(10(5-7)13(16)17)12-9(6-14)11(15)19-2/h3-5,9,12,14H,6H2,1-2H3.
What are the key properties of methyl 3-hydroxy-2-(4-methoxy-2-nitroanilino)propanoate?
methyl 3-hydroxy-2-(4-methoxy-2-nitroanilino)propanoate has a molecular weight of 270.24 g/mol, XLogP of 0.55, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-2-(4-methoxy-2-nitroanilino)propanoate is sourced from PubChem (CID 62004734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).