[2-(3-nitroanilino)-2-oxoethyl] 2-ethylbutanoate

C14H18N2O5 — CID 2358702

IUPAC[2-(3-nitroanilino)-2-oxoethyl] 2-ethylbutanoate
SMILESCCC(CC)C(=O)OCC(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H18N2O5/c1-3-10(4-2)14(18)21-9-13(17)15-11-6-5-7-12(8-11)16(19)20/h5-8,10H,3-4,9H2,1-2H3,(H,15,17)
InChIKeyFJPDPIHTAZAEPT-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.51
Rot. Bonds7

About [2-(3-nitroanilino)-2-oxoethyl] 2-ethylbutanoate

[2-(3-nitroanilino)-2-oxoethyl] 2-ethylbutanoate (PubChem CID 2358702) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is [2-(3-nitroanilino)-2-oxoethyl] 2-ethylbutanoate.

Molecular Properties

Compound Name[2-(3-nitroanilino)-2-oxoethyl] 2-ethylbutanoate
PubChem CID2358702
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name[2-(3-nitroanilino)-2-oxoethyl] 2-ethylbutanoate
SMILESCCC(CC)C(=O)OCC(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H18N2O5/c1-3-10(4-2)14(18)21-9-13(17)15-11-6-5-7-12(8-11)16(19)20/h5-8,10H,3-4,9H2,1-2H3,(H,15,17)
InChIKeyFJPDPIHTAZAEPT-UHFFFAOYSA-N
XLogP2.51
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.51
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-nitroanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
CID 7806746
2-ethyl-5-(3-nitroanilino)-5-oxopentanoic acid
CID 3821512
[2-(3-nitroanilino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7133424
[2-(3-nitroanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
CID 3586914
[2-(3-nitroanilino)-2-oxoethyl] 4-methylbenzoate
CID 2506640
2-[4-[(2S)-butan-2-yl]phenoxy]-N-(3-nitrophenyl)acetamide
CID 918526
[2-(3-nitroanilino)-2-oxoethyl] (2R)-2-benzamido-3-methylbutanoate
CID 2583004
[2-(3-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 7788413
propyl N-(3-nitrophenyl)carbamate
CID 522989
3-methyl-N-(3-nitrophenyl)butanamide
CID 4312967
(2S)-2-amino-3-methyl-N-(3-nitrophenyl)pentanamide
CID 61172453
3-amino-N-(3-nitrophenyl)butanamide;hydrochloride
CID 119670764

Frequently Asked Questions

What is the IUPAC name of [2-(3-nitroanilino)-2-oxoethyl] 2-ethylbutanoate?
The IUPAC name of [2-(3-nitroanilino)-2-oxoethyl] 2-ethylbutanoate (CID 2358702) is [2-(3-nitroanilino)-2-oxoethyl] 2-ethylbutanoate.
What is the SMILES notation for [2-(3-nitroanilino)-2-oxoethyl] 2-ethylbutanoate?
The canonical SMILES for [2-(3-nitroanilino)-2-oxoethyl] 2-ethylbutanoate is CCC(CC)C(=O)OCC(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of [2-(3-nitroanilino)-2-oxoethyl] 2-ethylbutanoate?
The InChIKey is FJPDPIHTAZAEPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-3-10(4-2)14(18)21-9-13(17)15-11-6-5-7-12(8-11)16(19)20/h5-8,10H,3-4,9H2,1-2H3,(H,15,17).
What are the key properties of [2-(3-nitroanilino)-2-oxoethyl] 2-ethylbutanoate?
[2-(3-nitroanilino)-2-oxoethyl] 2-ethylbutanoate has a molecular weight of 294.31 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-nitroanilino)-2-oxoethyl] 2-ethylbutanoate is sourced from PubChem (CID 2358702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).