2-(3-ethoxy-N-ethyl-2-nitroanilino)acetic acid

C12H16N2O5 — CID 113392862

IUPAC2-(3-ethoxy-N-ethyl-2-nitroanilino)acetic acid
SMILESCCOc1cccc(N(CC)CC(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O5/c1-3-13(8-11(15)16)9-6-5-7-10(19-4-2)12(9)14(17)18/h5-7H,3-4,8H2,1-2H3,(H,15,16)
InChIKeyCGDWQNCAXWJIHK-UHFFFAOYSA-N
MW268.27 g/mol
LogP1.90
Rot. Bonds7

About 2-(3-ethoxy-N-ethyl-2-nitroanilino)acetic acid

2-(3-ethoxy-N-ethyl-2-nitroanilino)acetic acid (PubChem CID 113392862) has the molecular formula C12H16N2O5 and a molecular weight of 268.27 g/mol. Its IUPAC name is 2-(3-ethoxy-N-ethyl-2-nitroanilino)acetic acid.

Molecular Properties

Compound Name2-(3-ethoxy-N-ethyl-2-nitroanilino)acetic acid
PubChem CID113392862
Molecular FormulaC12H16N2O5
Molecular Weight268.27 g/mol
Exact Mass268.11
IUPAC Name2-(3-ethoxy-N-ethyl-2-nitroanilino)acetic acid
SMILESCCOc1cccc(N(CC)CC(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O5/c1-3-13(8-11(15)16)9-6-5-7-10(19-4-2)12(9)14(17)18/h5-7H,3-4,8H2,1-2H3,(H,15,16)
InChIKeyCGDWQNCAXWJIHK-UHFFFAOYSA-N
XLogP1.90
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 51.90
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

2-(3-ethoxy-N-ethyl-4-nitroanilino)acetic acid
CID 63671907
3-ethoxy-2-nitrobenzoyl chloride
CID 139644234
3-(diethylamino)-2-nitrobenzoic acid
CID 115542009
2-(3-fluoro-2-nitro-N-propylanilino)acetic acid
CID 61008653
2-(3-chloro-2-nitro-N-propylanilino)acetic acid
CID 104835130
2-(3-ethoxy-2-nitrophenyl)acetamide
CID 69300163
1-ethoxy-3-iodo-2-nitrobenzene
CID 135336837
2-(3-chloro-N-ethyl-2-nitroanilino)-N-methylacetamide
CID 113459274
2-(3-cyano-2-nitro-N-propylanilino)acetic acid
CID 113444886
2-(N-ethyl-2-phenoxyanilino)acetic acid
CID 100522605
2-(3-methyl-2-nitrophenoxy)acetic acid
CID 43437973
2-(N-ethyl-3,5-difluoro-2-nitroanilino)acetic acid
CID 115507423

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxy-N-ethyl-2-nitroanilino)acetic acid?
The IUPAC name of 2-(3-ethoxy-N-ethyl-2-nitroanilino)acetic acid (CID 113392862) is 2-(3-ethoxy-N-ethyl-2-nitroanilino)acetic acid.
What is the SMILES notation for 2-(3-ethoxy-N-ethyl-2-nitroanilino)acetic acid?
The canonical SMILES for 2-(3-ethoxy-N-ethyl-2-nitroanilino)acetic acid is CCOc1cccc(N(CC)CC(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 2-(3-ethoxy-N-ethyl-2-nitroanilino)acetic acid?
The InChIKey is CGDWQNCAXWJIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5/c1-3-13(8-11(15)16)9-6-5-7-10(19-4-2)12(9)14(17)18/h5-7H,3-4,8H2,1-2H3,(H,15,16).
What are the key properties of 2-(3-ethoxy-N-ethyl-2-nitroanilino)acetic acid?
2-(3-ethoxy-N-ethyl-2-nitroanilino)acetic acid has a molecular weight of 268.27 g/mol, XLogP of 1.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxy-N-ethyl-2-nitroanilino)acetic acid is sourced from PubChem (CID 113392862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).