2-(N-ethyl-4-methyl-2-nitroanilino)-2-methylpropanoic acid

C13H18N2O4 — CID 55123500

IUPAC2-(N-ethyl-4-methyl-2-nitroanilino)-2-methylpropanoic acid
SMILESCCN(c1ccc(C)cc1[N+](=O)[O-])C(C)(C)C(=O)O
InChIInChI=1S/C13H18N2O4/c1-5-14(13(3,4)12(16)17)10-7-6-9(2)8-11(10)15(18)19/h6-8H,5H2,1-4H3,(H,16,17)
InChIKeyHRJLNAQMUGQKLU-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.59
Rot. Bonds5

About 2-(N-ethyl-4-methyl-2-nitroanilino)-2-methylpropanoic acid

2-(N-ethyl-4-methyl-2-nitroanilino)-2-methylpropanoic acid (PubChem CID 55123500) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 2-(N-ethyl-4-methyl-2-nitroanilino)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(N-ethyl-4-methyl-2-nitroanilino)-2-methylpropanoic acid
PubChem CID55123500
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name2-(N-ethyl-4-methyl-2-nitroanilino)-2-methylpropanoic acid
SMILESCCN(c1ccc(C)cc1[N+](=O)[O-])C(C)(C)C(=O)O
InChIInChI=1S/C13H18N2O4/c1-5-14(13(3,4)12(16)17)10-7-6-9(2)8-11(10)15(18)19/h6-8H,5H2,1-4H3,(H,16,17)
InChIKeyHRJLNAQMUGQKLU-UHFFFAOYSA-N
XLogP2.59
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.59
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

2-(4-chloro-N-ethyl-2-nitroanilino)-2-methylpropanoic acid
CID 62819612
2-(2-cyano-N-ethyl-4-methylanilino)-2-methylpropanoic acid
CID 107926645
2-(5-carbamoyl-N-ethyl-2-nitroanilino)-2-methylpropanoic acid
CID 82991420
2-[ethyl-(3-nitro-4-pyridinyl)amino]-2-methylpropanoic acid
CID 62818391
2-(2-bromo-N-ethyl-4-nitroanilino)-2-methylpropanoic acid
CID 55123358
3-(N-ethyl-4-methyl-2-nitroanilino)propanoic acid
CID 61011033
2-[ethyl-(5-methyl-2-nitrobenzoyl)amino]-2-methylpropanoic acid
CID 65461617
4-methyl-N-(4-methyl-2-nitrophenyl)-N-(4-methylphenyl)-2-nitroaniline
CID 101413649
2-(N,4-dimethyl-2-nitroanilino)propanoic acid
CID 62637384
2-[ethyl-(5-nitro-1H-pyrazol-4-yl)amino]-2-methylpropanoic acid
CID 114996940
ethyl 2-(4-methyl-2-nitro-N-propylanilino)acetate
CID 62006841
2-(4-carbamoyl-N-methyl-2-nitroanilino)-2-methylpropanoic acid
CID 62819076

Frequently Asked Questions

What is the IUPAC name of 2-(N-ethyl-4-methyl-2-nitroanilino)-2-methylpropanoic acid?
The IUPAC name of 2-(N-ethyl-4-methyl-2-nitroanilino)-2-methylpropanoic acid (CID 55123500) is 2-(N-ethyl-4-methyl-2-nitroanilino)-2-methylpropanoic acid.
What is the SMILES notation for 2-(N-ethyl-4-methyl-2-nitroanilino)-2-methylpropanoic acid?
The canonical SMILES for 2-(N-ethyl-4-methyl-2-nitroanilino)-2-methylpropanoic acid is CCN(c1ccc(C)cc1[N+](=O)[O-])C(C)(C)C(=O)O.
What is the InChIKey of 2-(N-ethyl-4-methyl-2-nitroanilino)-2-methylpropanoic acid?
The InChIKey is HRJLNAQMUGQKLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-5-14(13(3,4)12(16)17)10-7-6-9(2)8-11(10)15(18)19/h6-8H,5H2,1-4H3,(H,16,17).
What are the key properties of 2-(N-ethyl-4-methyl-2-nitroanilino)-2-methylpropanoic acid?
2-(N-ethyl-4-methyl-2-nitroanilino)-2-methylpropanoic acid has a molecular weight of 266.30 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-ethyl-4-methyl-2-nitroanilino)-2-methylpropanoic acid is sourced from PubChem (CID 55123500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).