3-(N-ethyl-4-methyl-2-nitroanilino)propanoic acid

C12H16N2O4 — CID 61011033

IUPAC3-(N-ethyl-4-methyl-2-nitroanilino)propanoic acid
SMILESCCN(CCC(=O)O)c1ccc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O4/c1-3-13(7-6-12(15)16)10-5-4-9(2)8-11(10)14(17)18/h4-5,8H,3,6-7H2,1-2H3,(H,15,16)
InChIKeyOXKOXEXBXDYUTN-UHFFFAOYSA-N
MW252.27 g/mol
LogP2.20
Rot. Bonds6

About 3-(N-ethyl-4-methyl-2-nitroanilino)propanoic acid

3-(N-ethyl-4-methyl-2-nitroanilino)propanoic acid (PubChem CID 61011033) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 3-(N-ethyl-4-methyl-2-nitroanilino)propanoic acid.

Molecular Properties

Compound Name3-(N-ethyl-4-methyl-2-nitroanilino)propanoic acid
PubChem CID61011033
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name3-(N-ethyl-4-methyl-2-nitroanilino)propanoic acid
SMILESCCN(CCC(=O)O)c1ccc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O4/c1-3-13(7-6-12(15)16)10-5-4-9(2)8-11(10)14(17)18/h4-5,8H,3,6-7H2,1-2H3,(H,15,16)
InChIKeyOXKOXEXBXDYUTN-UHFFFAOYSA-N
XLogP2.20
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-(N-ethyl-2-nitroanilino)propanoic acid
CID 61010889
2-(N-ethyl-4-methyl-2-nitroanilino)-2-methylpropanoic acid
CID 55123500
4-[ethyl(propyl)amino]-3-nitrobenzoic acid
CID 43268917
3-(4-bromo-N-ethyl-5-fluoro-2-nitroanilino)propanoic acid
CID 66111819
ethyl 2-(4-methyl-2-nitro-N-propylanilino)acetate
CID 62006841
2-(4-chloro-N-ethyl-2-nitroanilino)acetic acid
CID 54900140
2-(N-ethyl-4-methoxy-2-nitroanilino)acetic acid
CID 54900187
N-ethyl-4-methyl-2-nitro-N-(piperidin-4-ylmethyl)aniline
CID 79719675
phenyl N-(4-methyl-2-nitrophenyl)-N-(2-phenylethyl)carbamate
CID 46850101
3-(4-fluoro-N-methyl-2-nitroanilino)propanoic acid
CID 60986759
3-(4-iodo-N-methyl-2-nitroanilino)propanoic acid
CID 66066231
3-[N-(2-carboxyethyl)-2,5-dimethylanilino]propanoic acid
CID 19706421

Frequently Asked Questions

What is the IUPAC name of 3-(N-ethyl-4-methyl-2-nitroanilino)propanoic acid?
The IUPAC name of 3-(N-ethyl-4-methyl-2-nitroanilino)propanoic acid (CID 61011033) is 3-(N-ethyl-4-methyl-2-nitroanilino)propanoic acid.
What is the SMILES notation for 3-(N-ethyl-4-methyl-2-nitroanilino)propanoic acid?
The canonical SMILES for 3-(N-ethyl-4-methyl-2-nitroanilino)propanoic acid is CCN(CCC(=O)O)c1ccc(C)cc1[N+](=O)[O-].
What is the InChIKey of 3-(N-ethyl-4-methyl-2-nitroanilino)propanoic acid?
The InChIKey is OXKOXEXBXDYUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-3-13(7-6-12(15)16)10-5-4-9(2)8-11(10)14(17)18/h4-5,8H,3,6-7H2,1-2H3,(H,15,16).
What are the key properties of 3-(N-ethyl-4-methyl-2-nitroanilino)propanoic acid?
3-(N-ethyl-4-methyl-2-nitroanilino)propanoic acid has a molecular weight of 252.27 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-ethyl-4-methyl-2-nitroanilino)propanoic acid is sourced from PubChem (CID 61011033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).