3-(5-butoxy-2-nitrobenzoyl)pentane-2,4-dione

C16H19NO6 — CID 19692212

IUPAC3-(5-butoxy-2-nitrobenzoyl)pentane-2,4-dione
SMILESCCCCOc1ccc([N+](=O)[O-])c(C(=O)C(C(C)=O)C(C)=O)c1
InChIInChI=1S/C16H19NO6/c1-4-5-8-23-12-6-7-14(17(21)22)13(9-12)16(20)15(10(2)18)11(3)19/h6-7,9,15H,4-5,8H2,1-3H3
InChIKeyAURDQYMQRHNONV-UHFFFAOYSA-N
MW321.33 g/mol
LogP2.75
Rot. Bonds9

About 3-(5-butoxy-2-nitrobenzoyl)pentane-2,4-dione

3-(5-butoxy-2-nitrobenzoyl)pentane-2,4-dione (PubChem CID 19692212) has the molecular formula C16H19NO6 and a molecular weight of 321.33 g/mol. Its IUPAC name is 3-(5-butoxy-2-nitrobenzoyl)pentane-2,4-dione.

Molecular Properties

Compound Name3-(5-butoxy-2-nitrobenzoyl)pentane-2,4-dione
PubChem CID19692212
Molecular FormulaC16H19NO6
Molecular Weight321.33 g/mol
Exact Mass321.12
IUPAC Name3-(5-butoxy-2-nitrobenzoyl)pentane-2,4-dione
SMILESCCCCOc1ccc([N+](=O)[O-])c(C(=O)C(C(C)=O)C(C)=O)c1
InChIInChI=1S/C16H19NO6/c1-4-5-8-23-12-6-7-14(17(21)22)13(9-12)16(20)15(10(2)18)11(3)19/h6-7,9,15H,4-5,8H2,1-3H3
InChIKeyAURDQYMQRHNONV-UHFFFAOYSA-N
XLogP2.75
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

5-butoxy-2-nitrobenzamide
CID 70418423
5-(4-methoxybutoxy)-2-nitrobenzoic acid
CID 102739582
5-[2-(2-methoxyethoxy)ethoxy]-2-nitrobenzoic acid
CID 104560470
1-[5-(3-methoxy-3-methylbutoxy)-2-nitrophenyl]ethanone
CID 106665886
1-[2-nitro-4-(2-propoxyethoxy)phenyl]ethanone
CID 104529884
1-O-butyl 7-O-(5-fluoro-2-nitrophenyl) heptanedioate
CID 91712671
5-heptoxy-2-nitrobenzonitrile
CID 115501456
methyl 5-(3-amino-3-oxopropoxy)-2-nitrobenzoate
CID 177325757
5-but-3-enoxy-2-nitrobenzoic acid
CID 29005919
4-(3-chloro-4-nitrophenoxy)butan-2-one
CID 62111779
3-(4-nitro-3-propoxyphenoxy)-N-propan-2-ylpropan-1-amine
CID 63676680
5-(2-butoxyethoxy)-2-nitrobenzonitrile
CID 115501458

Frequently Asked Questions

What is the IUPAC name of 3-(5-butoxy-2-nitrobenzoyl)pentane-2,4-dione?
The IUPAC name of 3-(5-butoxy-2-nitrobenzoyl)pentane-2,4-dione (CID 19692212) is 3-(5-butoxy-2-nitrobenzoyl)pentane-2,4-dione.
What is the SMILES notation for 3-(5-butoxy-2-nitrobenzoyl)pentane-2,4-dione?
The canonical SMILES for 3-(5-butoxy-2-nitrobenzoyl)pentane-2,4-dione is CCCCOc1ccc([N+](=O)[O-])c(C(=O)C(C(C)=O)C(C)=O)c1.
What is the InChIKey of 3-(5-butoxy-2-nitrobenzoyl)pentane-2,4-dione?
The InChIKey is AURDQYMQRHNONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO6/c1-4-5-8-23-12-6-7-14(17(21)22)13(9-12)16(20)15(10(2)18)11(3)19/h6-7,9,15H,4-5,8H2,1-3H3.
What are the key properties of 3-(5-butoxy-2-nitrobenzoyl)pentane-2,4-dione?
3-(5-butoxy-2-nitrobenzoyl)pentane-2,4-dione has a molecular weight of 321.33 g/mol, XLogP of 2.75, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-butoxy-2-nitrobenzoyl)pentane-2,4-dione is sourced from PubChem (CID 19692212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).