2-ethyl-5-(3-nitroanilino)-5-oxopentanoic acid

C13H16N2O5 — CID 3821512

IUPAC2-ethyl-5-(3-nitroanilino)-5-oxopentanoic acid
SMILESCCC(CCC(=O)Nc1cccc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C13H16N2O5/c1-2-9(13(17)18)6-7-12(16)14-10-4-3-5-11(8-10)15(19)20/h3-5,8-9H,2,6-7H2,1H3,(H,14,16)(H,17,18)
InChIKeyDGKTZNFKIYUXOU-UHFFFAOYSA-N
MW280.28 g/mol
LogP2.42
Rot. Bonds7

About 2-ethyl-5-(3-nitroanilino)-5-oxopentanoic acid

2-ethyl-5-(3-nitroanilino)-5-oxopentanoic acid (PubChem CID 3821512) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 2-ethyl-5-(3-nitroanilino)-5-oxopentanoic acid.

Molecular Properties

Compound Name2-ethyl-5-(3-nitroanilino)-5-oxopentanoic acid
PubChem CID3821512
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name2-ethyl-5-(3-nitroanilino)-5-oxopentanoic acid
SMILESCCC(CCC(=O)Nc1cccc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C13H16N2O5/c1-2-9(13(17)18)6-7-12(16)14-10-4-3-5-11(8-10)15(19)20/h3-5,8-9H,2,6-7H2,1H3,(H,14,16)(H,17,18)
InChIKeyDGKTZNFKIYUXOU-UHFFFAOYSA-N
XLogP2.42
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 52.42
H-Bond Donors ≤ 52
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-(3-nitroanilino)-2-oxoethyl] 2-ethylbutanoate
CID 2358702
N-(3-nitrophenyl)-3-(propan-2-ylamino)propanamide
CID 60716474
3-methyl-N-(3-nitrophenyl)butanamide
CID 4312967
4-fluoro-N-(3-nitrophenyl)pentadecanamide
CID 19880084
(5R)-5-benzoyl-N-(3-nitrophenyl)-4-oxoheptanamide
CID 124632144
3-(methylamino)-N-(3-nitrophenyl)propanamide
CID 60716317
3-(2-methylpropoxy)-N-(3-nitrophenyl)propanamide
CID 38966621
3-amino-N-(3-nitrophenyl)butanamide;hydrochloride
CID 119670764
(2R)-2-(3-methylbutylamino)-4-(3-nitroanilino)-4-oxobutanoic acid
CID 2206631
2-iodo-N-(3-nitrophenyl)acetamide
CID 12611682
4-(methylamino)-N-(3-nitrophenyl)butanamide;hydrochloride
CID 119670737
(2S)-2-amino-3-methyl-N-(3-nitrophenyl)pentanamide
CID 61172453

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-(3-nitroanilino)-5-oxopentanoic acid?
The IUPAC name of 2-ethyl-5-(3-nitroanilino)-5-oxopentanoic acid (CID 3821512) is 2-ethyl-5-(3-nitroanilino)-5-oxopentanoic acid.
What is the SMILES notation for 2-ethyl-5-(3-nitroanilino)-5-oxopentanoic acid?
The canonical SMILES for 2-ethyl-5-(3-nitroanilino)-5-oxopentanoic acid is CCC(CCC(=O)Nc1cccc([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of 2-ethyl-5-(3-nitroanilino)-5-oxopentanoic acid?
The InChIKey is DGKTZNFKIYUXOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-2-9(13(17)18)6-7-12(16)14-10-4-3-5-11(8-10)15(19)20/h3-5,8-9H,2,6-7H2,1H3,(H,14,16)(H,17,18).
What are the key properties of 2-ethyl-5-(3-nitroanilino)-5-oxopentanoic acid?
2-ethyl-5-(3-nitroanilino)-5-oxopentanoic acid has a molecular weight of 280.28 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-(3-nitroanilino)-5-oxopentanoic acid is sourced from PubChem (CID 3821512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).