methyl 3-(2-methyl-5-nitroanilino)propanoate

C11H14N2O4 — CID 62588646

IUPACmethyl 3-(2-methyl-5-nitroanilino)propanoate
SMILESCOC(=O)CCNc1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C11H14N2O4/c1-8-3-4-9(13(15)16)7-10(8)12-6-5-11(14)17-2/h3-4,7,12H,5-6H2,1-2H3
InChIKeyOGOOTRDWRJDTTG-UHFFFAOYSA-N
MW238.24 g/mol
LogP1.88
Rot. Bonds5

About methyl 3-(2-methyl-5-nitroanilino)propanoate

methyl 3-(2-methyl-5-nitroanilino)propanoate (PubChem CID 62588646) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is methyl 3-(2-methyl-5-nitroanilino)propanoate.

Molecular Properties

Compound Namemethyl 3-(2-methyl-5-nitroanilino)propanoate
PubChem CID62588646
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Namemethyl 3-(2-methyl-5-nitroanilino)propanoate
SMILESCOC(=O)CCNc1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C11H14N2O4/c1-8-3-4-9(13(15)16)7-10(8)12-6-5-11(14)17-2/h3-4,7,12H,5-6H2,1-2H3
InChIKeyOGOOTRDWRJDTTG-UHFFFAOYSA-N
XLogP1.88
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 ≤ 51.88
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 3-(2-chloro-4-nitroanilino)propanoate
CID 60632030
3-(2-methyl-5-nitroanilino)-N-propylpropanamide
CID 55091259
methyl 3-(2,5-dimethylanilino)propanoate
CID 12999019
methyl 3-(2-methyl-5-nitrophenoxy)propanoate
CID 43520114
N-(4-methoxybutyl)-2-methyl-5-nitroaniline
CID 55091211
actinium;2-(2-methyl-5-nitroanilino)ethylazanide
CID 21364796
methyl 4-(2-methyl-4-nitroanilino)-4-oxobutanoate
CID 2844064
3-chloro-N-(2-methyl-5-nitrophenyl)propanamide
CID 4159134
N-heptyl-2-methyl-5-nitroaniline
CID 43718518
2-methyl-5-nitro-N-(3,3,3-trifluoropropyl)aniline
CID 63227359
2-methyl-5-nitro-N-octylaniline
CID 43718449
methyl 3-(2-methylanilino)propanoate
CID 12805940

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-methyl-5-nitroanilino)propanoate?
The IUPAC name of methyl 3-(2-methyl-5-nitroanilino)propanoate (CID 62588646) is methyl 3-(2-methyl-5-nitroanilino)propanoate.
What is the SMILES notation for methyl 3-(2-methyl-5-nitroanilino)propanoate?
The canonical SMILES for methyl 3-(2-methyl-5-nitroanilino)propanoate is COC(=O)CCNc1cc([N+](=O)[O-])ccc1C.
What is the InChIKey of methyl 3-(2-methyl-5-nitroanilino)propanoate?
The InChIKey is OGOOTRDWRJDTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4/c1-8-3-4-9(13(15)16)7-10(8)12-6-5-11(14)17-2/h3-4,7,12H,5-6H2,1-2H3.
What are the key properties of methyl 3-(2-methyl-5-nitroanilino)propanoate?
methyl 3-(2-methyl-5-nitroanilino)propanoate has a molecular weight of 238.24 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-methyl-5-nitroanilino)propanoate is sourced from PubChem (CID 62588646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).