2-(3-ethoxy-2-nitroanilino)butanoic acid

C12H16N2O5 — CID 113392860

IUPAC2-(3-ethoxy-2-nitroanilino)butanoic acid
SMILESCCOc1cccc(NC(CC)C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O5/c1-3-8(12(15)16)13-9-6-5-7-10(19-4-2)11(9)14(17)18/h5-8,13H,3-4H2,1-2H3,(H,15,16)
InChIKeyLCPFCIYXLYAUMA-UHFFFAOYSA-N
MW268.27 g/mol
LogP2.27
Rot. Bonds7

About 2-(3-ethoxy-2-nitroanilino)butanoic acid

2-(3-ethoxy-2-nitroanilino)butanoic acid (PubChem CID 113392860) has the molecular formula C12H16N2O5 and a molecular weight of 268.27 g/mol. Its IUPAC name is 2-(3-ethoxy-2-nitroanilino)butanoic acid.

Molecular Properties

Compound Name2-(3-ethoxy-2-nitroanilino)butanoic acid
PubChem CID113392860
Molecular FormulaC12H16N2O5
Molecular Weight268.27 g/mol
Exact Mass268.11
IUPAC Name2-(3-ethoxy-2-nitroanilino)butanoic acid
SMILESCCOc1cccc(NC(CC)C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O5/c1-3-8(12(15)16)13-9-6-5-7-10(19-4-2)11(9)14(17)18/h5-8,13H,3-4H2,1-2H3,(H,15,16)
InChIKeyLCPFCIYXLYAUMA-UHFFFAOYSA-N
XLogP2.27
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 52.27
H-Bond Donors ≤ 52
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

3-(3-ethoxy-2-nitroanilino)pentan-1-ol
CID 104695527
3-(3-ethoxy-2-nitroanilino)-4-methylpentan-1-ol
CID 106350546
2-(3-ethoxy-2-nitrophenyl)-4-methylpentanoic acid
CID 104571808
4-methoxy-2-(3-methyl-2-nitroanilino)butanoic acid
CID 114041438
1-(3-ethoxy-2-nitroanilino)-2-methylpentan-2-ol
CID 104695477
2-[(3-ethoxy-2-nitroanilino)methyl]-2-ethylbutan-1-ol
CID 104695647
3-ethoxy-2-nitrobenzoyl chloride
CID 139644234
2-(2-ethoxyanilino)butanamide
CID 62900399
3-ethoxy-N-[2-(2-methylpropoxy)ethyl]-2-nitroaniline
CID 104695257
2-(3-ethoxy-2-nitrophenyl)acetamide
CID 69300163
2-[2-(trifluoromethoxy)anilino]butanoic acid
CID 64668144
1-ethoxy-3-iodo-2-nitrobenzene
CID 135336837

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxy-2-nitroanilino)butanoic acid?
The IUPAC name of 2-(3-ethoxy-2-nitroanilino)butanoic acid (CID 113392860) is 2-(3-ethoxy-2-nitroanilino)butanoic acid.
What is the SMILES notation for 2-(3-ethoxy-2-nitroanilino)butanoic acid?
The canonical SMILES for 2-(3-ethoxy-2-nitroanilino)butanoic acid is CCOc1cccc(NC(CC)C(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 2-(3-ethoxy-2-nitroanilino)butanoic acid?
The InChIKey is LCPFCIYXLYAUMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5/c1-3-8(12(15)16)13-9-6-5-7-10(19-4-2)11(9)14(17)18/h5-8,13H,3-4H2,1-2H3,(H,15,16).
What are the key properties of 2-(3-ethoxy-2-nitroanilino)butanoic acid?
2-(3-ethoxy-2-nitroanilino)butanoic acid has a molecular weight of 268.27 g/mol, XLogP of 2.27, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxy-2-nitroanilino)butanoic acid is sourced from PubChem (CID 113392860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).