2-(N,4-dimethyl-2-nitroanilino)propanoic acid

C11H14N2O4 — CID 62637384

IUPAC2-(N,4-dimethyl-2-nitroanilino)propanoic acid
SMILESCc1ccc(N(C)C(C)C(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H14N2O4/c1-7-4-5-9(10(6-7)13(16)17)12(3)8(2)11(14)15/h4-6,8H,1-3H3,(H,14,15)
InChIKeyQFCHEGQNYGJCMZ-UHFFFAOYSA-N
MW238.24 g/mol
LogP1.81
Rot. Bonds4

About 2-(N,4-dimethyl-2-nitroanilino)propanoic acid

2-(N,4-dimethyl-2-nitroanilino)propanoic acid (PubChem CID 62637384) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is 2-(N,4-dimethyl-2-nitroanilino)propanoic acid.

Molecular Properties

Compound Name2-(N,4-dimethyl-2-nitroanilino)propanoic acid
PubChem CID62637384
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Name2-(N,4-dimethyl-2-nitroanilino)propanoic acid
SMILESCc1ccc(N(C)C(C)C(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H14N2O4/c1-7-4-5-9(10(6-7)13(16)17)12(3)8(2)11(14)15/h4-6,8H,1-3H3,(H,14,15)
InChIKeyQFCHEGQNYGJCMZ-UHFFFAOYSA-N
XLogP1.81
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.81
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-(N-methyl-2-nitro-4-sulfamoylanilino)propanoic acid
CID 62637022
(2R)-2-(N,2,4-trimethylanilino)propanoic acid
CID 124508497
2-[methyl-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]propanoic acid
CID 62638848
2-(2-bromo-N-methyl-4-nitroanilino)propanoic acid
CID 62637932
2-(5-fluoro-4-iodo-N-methyl-2-nitroanilino)propanoic acid
CID 66088676
(1S)-1-(4-methyl-2-nitrophenyl)ethanol
CID 155352153
2-(N-ethyl-4-methyl-2-nitroanilino)-2-methylpropanoic acid
CID 55123500
3-(N-ethyl-4-methyl-2-nitroanilino)propanoic acid
CID 61011033
4-methyl-N-(4-methyl-2-nitrophenyl)-N-(4-methylphenyl)-2-nitroaniline
CID 101413649
(1R)-1-(5-methyl-2-nitrophenyl)ethanol
CID 144909779
4-[methyl(1-methylsulfanylpropan-2-yl)amino]-3-nitrobenzoic acid
CID 112660417
(2,4-dinitrophenyl)-methylcarbamic acid
CID 163792600

Frequently Asked Questions

What is the IUPAC name of 2-(N,4-dimethyl-2-nitroanilino)propanoic acid?
The IUPAC name of 2-(N,4-dimethyl-2-nitroanilino)propanoic acid (CID 62637384) is 2-(N,4-dimethyl-2-nitroanilino)propanoic acid.
What is the SMILES notation for 2-(N,4-dimethyl-2-nitroanilino)propanoic acid?
The canonical SMILES for 2-(N,4-dimethyl-2-nitroanilino)propanoic acid is Cc1ccc(N(C)C(C)C(=O)O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(N,4-dimethyl-2-nitroanilino)propanoic acid?
The InChIKey is QFCHEGQNYGJCMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4/c1-7-4-5-9(10(6-7)13(16)17)12(3)8(2)11(14)15/h4-6,8H,1-3H3,(H,14,15).
What are the key properties of 2-(N,4-dimethyl-2-nitroanilino)propanoic acid?
2-(N,4-dimethyl-2-nitroanilino)propanoic acid has a molecular weight of 238.24 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N,4-dimethyl-2-nitroanilino)propanoic acid is sourced from PubChem (CID 62637384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).