5-ethoxy-1-(4-methyl-3-nitrophenyl)pentane-1,3-dione

C14H17NO5 — CID 43321492

IUPAC5-ethoxy-1-(4-methyl-3-nitrophenyl)pentane-1,3-dione
SMILESCCOCCC(=O)CC(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C14H17NO5/c1-3-20-7-6-12(16)9-14(17)11-5-4-10(2)13(8-11)15(18)19/h4-5,8H,3,6-7,9H2,1-2H3
InChIKeyAKQURGYPKCDNAG-UHFFFAOYSA-N
MW279.29 g/mol
LogP2.47
Rot. Bonds8

About 5-ethoxy-1-(4-methyl-3-nitrophenyl)pentane-1,3-dione

5-ethoxy-1-(4-methyl-3-nitrophenyl)pentane-1,3-dione (PubChem CID 43321492) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is 5-ethoxy-1-(4-methyl-3-nitrophenyl)pentane-1,3-dione.

Molecular Properties

Compound Name5-ethoxy-1-(4-methyl-3-nitrophenyl)pentane-1,3-dione
PubChem CID43321492
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name5-ethoxy-1-(4-methyl-3-nitrophenyl)pentane-1,3-dione
SMILESCCOCCC(=O)CC(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C14H17NO5/c1-3-20-7-6-12(16)9-14(17)11-5-4-10(2)13(8-11)15(18)19/h4-5,8H,3,6-7,9H2,1-2H3
InChIKeyAKQURGYPKCDNAG-UHFFFAOYSA-N
XLogP2.47
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

1-(4-methyl-3-nitrophenyl)butane-1,3-dione
CID 43114764
1-(4-methyl-3-nitrophenyl)propan-1-one
CID 23244249
1-(4-methyl-3-nitrophenyl)-3-phenylpropane-1,3-dione
CID 43138906
5-ethoxy-1-(3-methylphenyl)pentane-1,3-dione
CID 61308565
1-(4-methyl-3-nitrophenyl)dodecan-1-one
CID 45357994
1-(3,4-dimethylphenyl)-3-ethoxypropan-1-one
CID 105093547
butane;ethane;ethyl 4-methyl-3-nitrobenzoate
CID 144857600
bis(4-methyl-3-nitrophenyl)methanone
CID 2259929
4-methyl-3-nitro-N-propylbenzamide
CID 2057629
N-[2-(2-bromoethoxy)ethyl]-4-methyl-3-nitrobenzamide
CID 113274333
N'-(4-ethoxybenzoyl)-4-methyl-3-nitrobenzohydrazide
CID 26187335
5-ethoxy-1-(2,4,6-trimethylphenyl)pentane-1,3-dione
CID 43321496

Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-1-(4-methyl-3-nitrophenyl)pentane-1,3-dione?
The IUPAC name of 5-ethoxy-1-(4-methyl-3-nitrophenyl)pentane-1,3-dione (CID 43321492) is 5-ethoxy-1-(4-methyl-3-nitrophenyl)pentane-1,3-dione.
What is the SMILES notation for 5-ethoxy-1-(4-methyl-3-nitrophenyl)pentane-1,3-dione?
The canonical SMILES for 5-ethoxy-1-(4-methyl-3-nitrophenyl)pentane-1,3-dione is CCOCCC(=O)CC(=O)c1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of 5-ethoxy-1-(4-methyl-3-nitrophenyl)pentane-1,3-dione?
The InChIKey is AKQURGYPKCDNAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5/c1-3-20-7-6-12(16)9-14(17)11-5-4-10(2)13(8-11)15(18)19/h4-5,8H,3,6-7,9H2,1-2H3.
What are the key properties of 5-ethoxy-1-(4-methyl-3-nitrophenyl)pentane-1,3-dione?
5-ethoxy-1-(4-methyl-3-nitrophenyl)pentane-1,3-dione has a molecular weight of 279.29 g/mol, XLogP of 2.47, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-1-(4-methyl-3-nitrophenyl)pentane-1,3-dione is sourced from PubChem (CID 43321492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).