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

C11H14N2O4 — CID 15530433

IUPACmethyl 2-methyl-3-(4-nitroanilino)propanoate
SMILESCOC(=O)C(C)CNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H14N2O4/c1-8(11(14)17-2)7-12-9-3-5-10(6-4-9)13(15)16/h3-6,8,12H,7H2,1-2H3
InChIKeyBEGNAMIIJJVQSS-UHFFFAOYSA-N
MW238.24 g/mol
LogP1.82
Rot. Bonds5

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

methyl 2-methyl-3-(4-nitroanilino)propanoate (PubChem CID 15530433) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is methyl 2-methyl-3-(4-nitroanilino)propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-(4-nitroanilino)propanoate
PubChem CID15530433
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Namemethyl 2-methyl-3-(4-nitroanilino)propanoate
SMILESCOC(=O)C(C)CNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H14N2O4/c1-8(11(14)17-2)7-12-9-3-5-10(6-4-9)13(15)16/h3-6,8,12H,7H2,1-2H3
InChIKeyBEGNAMIIJJVQSS-UHFFFAOYSA-N
XLogP1.82
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

methyl 4-[(3-methoxy-2-methyl-3-oxopropyl)amino]benzoate
CID 82316695
(2R)-1-(4-nitroanilino)propan-2-ol
CID 7601843
N-(2,2-dimethoxyethyl)-4-nitroaniline
CID 19371061
methane;methyl (2S)-2-methyl-3-(4-nitrophenyl)propanoate
CID 158629845
methyl 3-hydroxy-2-(4-nitroanilino)propanoate
CID 62004923
dimethyl 2-(4-nitroanilino)propanedioate
CID 71335725
methyl 3-(4-ethoxyanilino)-2-methylpropanoate
CID 43538385
N-(2-methylsulfanylpropyl)-4-nitroaniline
CID 115899131
methyl (2S,4R)-4-amino-2-methyl-5-(4-nitrophenyl)pentanoate
CID 118442920
(2R)-2-amino-N-[2-(4-nitroanilino)ethyl]propanamide
CID 119272520
4,4-dimethyl-2-[(4-nitroanilino)methyl]pentanoic acid
CID 107475160
methyl 3-(4-chloro-3-methoxyanilino)-2-methylpropanoate
CID 107621442

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-(4-nitroanilino)propanoate?
The IUPAC name of methyl 2-methyl-3-(4-nitroanilino)propanoate (CID 15530433) is methyl 2-methyl-3-(4-nitroanilino)propanoate.
What is the SMILES notation for methyl 2-methyl-3-(4-nitroanilino)propanoate?
The canonical SMILES for methyl 2-methyl-3-(4-nitroanilino)propanoate is COC(=O)C(C)CNc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 2-methyl-3-(4-nitroanilino)propanoate?
The InChIKey is BEGNAMIIJJVQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4/c1-8(11(14)17-2)7-12-9-3-5-10(6-4-9)13(15)16/h3-6,8,12H,7H2,1-2H3.
What are the key properties of methyl 2-methyl-3-(4-nitroanilino)propanoate?
methyl 2-methyl-3-(4-nitroanilino)propanoate has a molecular weight of 238.24 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-(4-nitroanilino)propanoate is sourced from PubChem (CID 15530433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).