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

C11H14N2O5 — CID 43515163

IUPACmethyl 2-(4-methoxy-2-nitroanilino)propanoate
SMILESCOC(=O)C(C)Nc1ccc(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O5/c1-7(11(14)18-3)12-9-5-4-8(17-2)6-10(9)13(15)16/h4-7,12H,1-3H3
InChIKeyDNODYIGAKGNHLB-UHFFFAOYSA-N
MW254.24 g/mol
LogP1.58
Rot. Bonds5

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

methyl 2-(4-methoxy-2-nitroanilino)propanoate (PubChem CID 43515163) has the molecular formula C11H14N2O5 and a molecular weight of 254.24 g/mol. Its IUPAC name is methyl 2-(4-methoxy-2-nitroanilino)propanoate.

Molecular Properties

Compound Namemethyl 2-(4-methoxy-2-nitroanilino)propanoate
PubChem CID43515163
Molecular FormulaC11H14N2O5
Molecular Weight254.24 g/mol
Exact Mass254.09
IUPAC Namemethyl 2-(4-methoxy-2-nitroanilino)propanoate
SMILESCOC(=O)C(C)Nc1ccc(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O5/c1-7(11(14)18-3)12-9-5-4-8(17-2)6-10(9)13(15)16/h4-7,12H,1-3H3
InChIKeyDNODYIGAKGNHLB-UHFFFAOYSA-N
XLogP1.58
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

Analyze methyl 2-(4-methoxy-2-nitroanilino)propanoate 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 3-hydroxy-2-(4-methoxy-2-nitroanilino)propanoate
CID 62004734
4-methoxy-N-(3-methylbutan-2-yl)-2-nitroaniline
CID 43084346
N-(4-methoxy-2-nitrophenyl)-2-(methylamino)propanamide
CID 60676291
methyl 2-(2-fluoro-4-methoxyanilino)propanoate
CID 82539504
3-amino-N-(4-methoxy-2-nitrophenyl)butanamide
CID 60835998
methyl 2-(5-fluoro-2-nitroanilino)propanoate
CID 62376064
methyl 2-(2,5-dimethoxyanilino)propanoate
CID 54941046
4-(4-methoxy-2-nitroanilino)-2,3-dimethyl-4-oxobutanoic acid
CID 103496515
2-amino-N-(4-methoxy-2-nitrophenyl)-4-methylpentanamide
CID 43708269
methyl 2-[4-methoxy-2-(trifluoromethyl)anilino]propanoate
CID 66173707
(2R)-2-amino-N-(4-methoxy-2-nitrophenyl)-3,3-dimethylbutanamide
CID 103928804
4-hydroxy-N-(4-methoxy-2-nitrophenyl)pentanamide
CID 79204847

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-methoxy-2-nitroanilino)propanoate?
The IUPAC name of methyl 2-(4-methoxy-2-nitroanilino)propanoate (CID 43515163) is methyl 2-(4-methoxy-2-nitroanilino)propanoate.
What is the SMILES notation for methyl 2-(4-methoxy-2-nitroanilino)propanoate?
The canonical SMILES for methyl 2-(4-methoxy-2-nitroanilino)propanoate is COC(=O)C(C)Nc1ccc(OC)cc1[N+](=O)[O-].
What is the InChIKey of methyl 2-(4-methoxy-2-nitroanilino)propanoate?
The InChIKey is DNODYIGAKGNHLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O5/c1-7(11(14)18-3)12-9-5-4-8(17-2)6-10(9)13(15)16/h4-7,12H,1-3H3.
What are the key properties of methyl 2-(4-methoxy-2-nitroanilino)propanoate?
methyl 2-(4-methoxy-2-nitroanilino)propanoate has a molecular weight of 254.24 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-methoxy-2-nitroanilino)propanoate is sourced from PubChem (CID 43515163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).