[1-(2-nitrophenyl)-2-oxopropyl] 3-oxobutanoate

C13H13NO6 — CID 174776740

IUPAC[1-(2-nitrophenyl)-2-oxopropyl] 3-oxobutanoate
SMILESCC(=O)CC(=O)OC(C(C)=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H13NO6/c1-8(15)7-12(17)20-13(9(2)16)10-5-3-4-6-11(10)14(18)19/h3-6,13H,7H2,1-2H3
InChIKeyCHCJMFBKUXVUQP-UHFFFAOYSA-N
MW279.25 g/mol
LogP1.75
Rot. Bonds6

About [1-(2-nitrophenyl)-2-oxopropyl] 3-oxobutanoate

[1-(2-nitrophenyl)-2-oxopropyl] 3-oxobutanoate (PubChem CID 174776740) has the molecular formula C13H13NO6 and a molecular weight of 279.25 g/mol. Its IUPAC name is [1-(2-nitrophenyl)-2-oxopropyl] 3-oxobutanoate.

Molecular Properties

Compound Name[1-(2-nitrophenyl)-2-oxopropyl] 3-oxobutanoate
PubChem CID174776740
Molecular FormulaC13H13NO6
Molecular Weight279.25 g/mol
Exact Mass279.07
IUPAC Name[1-(2-nitrophenyl)-2-oxopropyl] 3-oxobutanoate
SMILESCC(=O)CC(=O)OC(C(C)=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H13NO6/c1-8(15)7-12(17)20-13(9(2)16)10-5-3-4-6-11(10)14(18)19/h3-6,13H,7H2,1-2H3
InChIKeyCHCJMFBKUXVUQP-UHFFFAOYSA-N
XLogP1.75
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.25
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

[3-methyl-1-(2-nitrophenyl)-2-oxopentyl] acetate
CID 11391824
methyl 2-amino-2-(2-nitrophenyl)acetate;hydrochloride
CID 86767617
methyl (2S)-2-amino-2-(2-nitrophenyl)acetate;hydrochloride
CID 171198321
propan-2-yl 3-acetamido-3-(2-nitrophenyl)propanoate
CID 43033972
(2S)-2-(2-nitrophenyl)butanoic acid
CID 93333341
methyl (2S)-2-(2-nitrophenyl)propanoate
CID 129390195
methyl (2S)-2-hydroxy-2-(2-nitrophenyl)acetate
CID 7054379
ethyl (3S)-3-amino-3-(2-nitrophenyl)propanoate
CID 171217838
[2-[(2-methylpropan-2-yl)oxy]-1-(2-nitrophenyl)-2-oxoethyl] 4-[[2-[(2-methylpropan-2-yl)oxy]-1-(2-nitrophenyl)-2-oxoethyl]amino]butanoate
CID 118380469
[2-acetamido-2-(2-nitrophenyl)ethyl] acetate
CID 53394519
1-(2-nitrophenyl)propane-1,2-diol
CID 10943439
1,5-dibromo-2,4-bis(2-nitrophenyl)pentan-3-one
CID 152545719

Frequently Asked Questions

What is the IUPAC name of [1-(2-nitrophenyl)-2-oxopropyl] 3-oxobutanoate?
The IUPAC name of [1-(2-nitrophenyl)-2-oxopropyl] 3-oxobutanoate (CID 174776740) is [1-(2-nitrophenyl)-2-oxopropyl] 3-oxobutanoate.
What is the SMILES notation for [1-(2-nitrophenyl)-2-oxopropyl] 3-oxobutanoate?
The canonical SMILES for [1-(2-nitrophenyl)-2-oxopropyl] 3-oxobutanoate is CC(=O)CC(=O)OC(C(C)=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of [1-(2-nitrophenyl)-2-oxopropyl] 3-oxobutanoate?
The InChIKey is CHCJMFBKUXVUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO6/c1-8(15)7-12(17)20-13(9(2)16)10-5-3-4-6-11(10)14(18)19/h3-6,13H,7H2,1-2H3.
What are the key properties of [1-(2-nitrophenyl)-2-oxopropyl] 3-oxobutanoate?
[1-(2-nitrophenyl)-2-oxopropyl] 3-oxobutanoate has a molecular weight of 279.25 g/mol, XLogP of 1.75, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-nitrophenyl)-2-oxopropyl] 3-oxobutanoate is sourced from PubChem (CID 174776740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).