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

C12H16N2O4 — CID 22405287

IUPACethyl 3-(4-methyl-2-nitroanilino)propanoate
SMILESCCOC(=O)CCNc1ccc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O4/c1-3-18-12(15)6-7-13-10-5-4-9(2)8-11(10)14(16)17/h4-5,8,13H,3,6-7H2,1-2H3
InChIKeyRHODJPYPNDZHMI-UHFFFAOYSA-N
MW252.27 g/mol
LogP2.27
Rot. Bonds6

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

ethyl 3-(4-methyl-2-nitroanilino)propanoate (PubChem CID 22405287) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is ethyl 3-(4-methyl-2-nitroanilino)propanoate.

Molecular Properties

Compound Nameethyl 3-(4-methyl-2-nitroanilino)propanoate
PubChem CID22405287
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Nameethyl 3-(4-methyl-2-nitroanilino)propanoate
SMILESCCOC(=O)CCNc1ccc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O4/c1-3-18-12(15)6-7-13-10-5-4-9(2)8-11(10)14(16)17/h4-5,8,13H,3,6-7H2,1-2H3
InChIKeyRHODJPYPNDZHMI-UHFFFAOYSA-N
XLogP2.27
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.27
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

ethyl 3-[4-(diethylcarbamoyl)-2-nitroanilino]propanoate
CID 22181355
ethyl 4-(2,4-dinitroanilino)butanoate
CID 2836112
2-(4-methyl-2-nitroanilino)ethanol
CID 158468910
ethyl 3-(2-fluoro-5-methoxy-4-nitroanilino)propanoate
CID 107260005
ethyl (3E)-3-amino-3-[(4-methyl-2-nitrophenyl)hydrazinylidene]propanoate
CID 43834832
methyl 3-(4-carbamoyl-2-nitroanilino)propanoate
CID 26453888
N-(2-ethylsulfonylethyl)-4-methyl-2-nitroaniline
CID 103846631
N'-(4-methyl-2-nitrophenyl)butane-1,4-diamine
CID 60893804
ethane;methyl 3-(4-bromo-2-nitroanilino)propanoate
CID 142039549
ethyl N-(4-methyl-2-nitrophenyl)carbamate;4-methyl-2-nitroaniline
CID 87985494
2,2-dimethyl-3-(4-methyl-2-nitroanilino)propan-1-ol
CID 81411428
4-methyl-N-(2-methylsulfanylethyl)-2-nitroaniline
CID 63965009

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-methyl-2-nitroanilino)propanoate?
The IUPAC name of ethyl 3-(4-methyl-2-nitroanilino)propanoate (CID 22405287) is ethyl 3-(4-methyl-2-nitroanilino)propanoate.
What is the SMILES notation for ethyl 3-(4-methyl-2-nitroanilino)propanoate?
The canonical SMILES for ethyl 3-(4-methyl-2-nitroanilino)propanoate is CCOC(=O)CCNc1ccc(C)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 3-(4-methyl-2-nitroanilino)propanoate?
The InChIKey is RHODJPYPNDZHMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-3-18-12(15)6-7-13-10-5-4-9(2)8-11(10)14(16)17/h4-5,8,13H,3,6-7H2,1-2H3.
What are the key properties of ethyl 3-(4-methyl-2-nitroanilino)propanoate?
ethyl 3-(4-methyl-2-nitroanilino)propanoate has a molecular weight of 252.27 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-methyl-2-nitroanilino)propanoate is sourced from PubChem (CID 22405287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).