2-(N-ethyl-4-nitro-3-propan-2-yloxyanilino)acetic acid

C13H18N2O5 — CID 83001917

IUPAC2-(N-ethyl-4-nitro-3-propan-2-yloxyanilino)acetic acid
SMILESCCN(CC(=O)O)c1ccc([N+](=O)[O-])c(OC(C)C)c1
InChIInChI=1S/C13H18N2O5/c1-4-14(8-13(16)17)10-5-6-11(15(18)19)12(7-10)20-9(2)3/h5-7,9H,4,8H2,1-3H3,(H,16,17)
InChIKeyXOZGYYDCQAWFGK-UHFFFAOYSA-N
MW282.30 g/mol
LogP2.29
Rot. Bonds7

About 2-(N-ethyl-4-nitro-3-propan-2-yloxyanilino)acetic acid

2-(N-ethyl-4-nitro-3-propan-2-yloxyanilino)acetic acid (PubChem CID 83001917) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is 2-(N-ethyl-4-nitro-3-propan-2-yloxyanilino)acetic acid.

Molecular Properties

Compound Name2-(N-ethyl-4-nitro-3-propan-2-yloxyanilino)acetic acid
PubChem CID83001917
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Name2-(N-ethyl-4-nitro-3-propan-2-yloxyanilino)acetic acid
SMILESCCN(CC(=O)O)c1ccc([N+](=O)[O-])c(OC(C)C)c1
InChIInChI=1S/C13H18N2O5/c1-4-14(8-13(16)17)10-5-6-11(15(18)19)12(7-10)20-9(2)3/h5-7,9H,4,8H2,1-3H3,(H,16,17)
InChIKeyXOZGYYDCQAWFGK-UHFFFAOYSA-N
XLogP2.29
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.29
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
2-(3-ethoxy-4-nitro-N-propylanilino)acetic acid
CID 63672077
2-(4-nitro-3-propan-2-yloxyanilino)acetic acid
CID 83002908
1-(4-nitro-3-propan-2-yloxyphenyl)butan-2-one
CID 83013412
2-(3-methyl-4-nitro-N-propylanilino)acetic acid
CID 61009102
2-(N-ethyl-4-methoxy-2-nitroanilino)acetic acid
CID 54900187
2-[3-cyano-N-(2-methylpropyl)-4-nitroanilino]acetic acid
CID 115499914
1-(N-ethyl-3-methoxy-4-nitroanilino)-2-methylpropan-2-ol
CID 79389692
4-bromo-1-nitro-2-propan-2-yloxybenzene
CID 22624321
2-(N-cyclopropyl-3-ethoxy-4-nitroanilino)acetic acid
CID 63671403
1-[4-(diethylamino)-2-nitrophenyl]ethanone
CID 46769566
1-nitro-2-propan-2-yloxy-4-(trifluoromethyl)benzene
CID 125116617

Frequently Asked Questions

What is the IUPAC name of 2-(N-ethyl-4-nitro-3-propan-2-yloxyanilino)acetic acid?
The IUPAC name of 2-(N-ethyl-4-nitro-3-propan-2-yloxyanilino)acetic acid (CID 83001917) is 2-(N-ethyl-4-nitro-3-propan-2-yloxyanilino)acetic acid.
What is the SMILES notation for 2-(N-ethyl-4-nitro-3-propan-2-yloxyanilino)acetic acid?
The canonical SMILES for 2-(N-ethyl-4-nitro-3-propan-2-yloxyanilino)acetic acid is CCN(CC(=O)O)c1ccc([N+](=O)[O-])c(OC(C)C)c1.
What is the InChIKey of 2-(N-ethyl-4-nitro-3-propan-2-yloxyanilino)acetic acid?
The InChIKey is XOZGYYDCQAWFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-4-14(8-13(16)17)10-5-6-11(15(18)19)12(7-10)20-9(2)3/h5-7,9H,4,8H2,1-3H3,(H,16,17).
What are the key properties of 2-(N-ethyl-4-nitro-3-propan-2-yloxyanilino)acetic acid?
2-(N-ethyl-4-nitro-3-propan-2-yloxyanilino)acetic acid has a molecular weight of 282.30 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-ethyl-4-nitro-3-propan-2-yloxyanilino)acetic acid is sourced from PubChem (CID 83001917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).