4-ethyl-6-(2-nitrophenyl)-3,5-dioxohexanoic acid

C14H15NO6 — CID 70622735

IUPAC4-ethyl-6-(2-nitrophenyl)-3,5-dioxohexanoic acid
SMILESCCC(C(=O)CC(=O)O)C(=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H15NO6/c1-2-10(13(17)8-14(18)19)12(16)7-9-5-3-4-6-11(9)15(20)21/h3-6,10H,2,7-8H2,1H3,(H,18,19)
InChIKeyTUNNBMFBDGHKSW-UHFFFAOYSA-N
MW293.27 g/mol
LogP1.78
Rot. Bonds8

About 4-ethyl-6-(2-nitrophenyl)-3,5-dioxohexanoic acid

4-ethyl-6-(2-nitrophenyl)-3,5-dioxohexanoic acid (PubChem CID 70622735) has the molecular formula C14H15NO6 and a molecular weight of 293.27 g/mol. Its IUPAC name is 4-ethyl-6-(2-nitrophenyl)-3,5-dioxohexanoic acid.

Molecular Properties

Compound Name4-ethyl-6-(2-nitrophenyl)-3,5-dioxohexanoic acid
PubChem CID70622735
Molecular FormulaC14H15NO6
Molecular Weight293.27 g/mol
Exact Mass293.09
IUPAC Name4-ethyl-6-(2-nitrophenyl)-3,5-dioxohexanoic acid
SMILESCCC(C(=O)CC(=O)O)C(=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H15NO6/c1-2-10(13(17)8-14(18)19)12(16)7-9-5-3-4-6-11(9)15(20)21/h3-6,10H,2,7-8H2,1H3,(H,18,19)
InChIKeyTUNNBMFBDGHKSW-UHFFFAOYSA-N
XLogP1.78
TPSA114.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.27
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-nitrophenyl)-N-pentan-3-ylacetamide
CID 884922
N-[(2-nitrophenyl)methyl]pentan-3-amine
CID 28566580
4-methyl-3-[(2-nitrophenyl)methylamino]pentanoic acid
CID 3271868
methyl 2-(2-nitrophenyl)acetate
CID 520464
(2-nitrophenyl)methylcarbamic acid
CID 18621803
3-[ethyl-[2-(2-nitrophenyl)acetyl]amino]propanoic acid
CID 61007834
2-[[2-(2-nitrophenyl)acetyl]-propylamino]acetic acid
CID 61012209
2-(2-nitrophenyl)-N-[(2R)-pentan-2-yl]acetamide
CID 874422
2-(2-nitrophenyl)-1-phenylethanone
CID 2754368
(2-nitrophenyl)methyl 2,2-dihydroxyacetate
CID 70483540
1-butan-2-yl-4-[(2-nitrophenyl)methyl]piperazine;oxalic acid
CID 2900173
(2R)-2-amino-N-[(2-nitrophenyl)methyl]propanamide
CID 78979257

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-6-(2-nitrophenyl)-3,5-dioxohexanoic acid?
The IUPAC name of 4-ethyl-6-(2-nitrophenyl)-3,5-dioxohexanoic acid (CID 70622735) is 4-ethyl-6-(2-nitrophenyl)-3,5-dioxohexanoic acid.
What is the SMILES notation for 4-ethyl-6-(2-nitrophenyl)-3,5-dioxohexanoic acid?
The canonical SMILES for 4-ethyl-6-(2-nitrophenyl)-3,5-dioxohexanoic acid is CCC(C(=O)CC(=O)O)C(=O)Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of 4-ethyl-6-(2-nitrophenyl)-3,5-dioxohexanoic acid?
The InChIKey is TUNNBMFBDGHKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO6/c1-2-10(13(17)8-14(18)19)12(16)7-9-5-3-4-6-11(9)15(20)21/h3-6,10H,2,7-8H2,1H3,(H,18,19).
What are the key properties of 4-ethyl-6-(2-nitrophenyl)-3,5-dioxohexanoic acid?
4-ethyl-6-(2-nitrophenyl)-3,5-dioxohexanoic acid has a molecular weight of 293.27 g/mol, XLogP of 1.78, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-6-(2-nitrophenyl)-3,5-dioxohexanoic acid is sourced from PubChem (CID 70622735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).