2-acetyl-5-(5-nitrooxypentanoyl)benzoic acid

C14H15NO7 — CID 143248473

IUPAC2-acetyl-5-(5-nitrooxypentanoyl)benzoic acid
SMILESCC(=O)c1ccc(C(=O)CCCCO[N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C14H15NO7/c1-9(16)11-6-5-10(8-12(11)14(18)19)13(17)4-2-3-7-22-15(20)21/h5-6,8H,2-4,7H2,1H3,(H,18,19)
InChIKeyBIBFYFZROZHJDZ-UHFFFAOYSA-N
MW309.27 g/mol
LogP2.15
Rot. Bonds9

About 2-acetyl-5-(5-nitrooxypentanoyl)benzoic acid

2-acetyl-5-(5-nitrooxypentanoyl)benzoic acid (PubChem CID 143248473) has the molecular formula C14H15NO7 and a molecular weight of 309.27 g/mol. Its IUPAC name is 2-acetyl-5-(5-nitrooxypentanoyl)benzoic acid.

Molecular Properties

Compound Name2-acetyl-5-(5-nitrooxypentanoyl)benzoic acid
PubChem CID143248473
Molecular FormulaC14H15NO7
Molecular Weight309.27 g/mol
Exact Mass309.08
IUPAC Name2-acetyl-5-(5-nitrooxypentanoyl)benzoic acid
SMILESCC(=O)c1ccc(C(=O)CCCCO[N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C14H15NO7/c1-9(16)11-6-5-10(8-12(11)14(18)19)13(17)4-2-3-7-22-15(20)21/h5-6,8H,2-4,7H2,1H3,(H,18,19)
InChIKeyBIBFYFZROZHJDZ-UHFFFAOYSA-N
XLogP2.15
TPSA123.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.27
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-5-(5-nitrooxypentanoyl)benzoic acid?
The IUPAC name of 2-acetyl-5-(5-nitrooxypentanoyl)benzoic acid (CID 143248473) is 2-acetyl-5-(5-nitrooxypentanoyl)benzoic acid.
What is the SMILES notation for 2-acetyl-5-(5-nitrooxypentanoyl)benzoic acid?
The canonical SMILES for 2-acetyl-5-(5-nitrooxypentanoyl)benzoic acid is CC(=O)c1ccc(C(=O)CCCCO[N+](=O)[O-])cc1C(=O)O.
What is the InChIKey of 2-acetyl-5-(5-nitrooxypentanoyl)benzoic acid?
The InChIKey is BIBFYFZROZHJDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO7/c1-9(16)11-6-5-10(8-12(11)14(18)19)13(17)4-2-3-7-22-15(20)21/h5-6,8H,2-4,7H2,1H3,(H,18,19).
What are the key properties of 2-acetyl-5-(5-nitrooxypentanoyl)benzoic acid?
2-acetyl-5-(5-nitrooxypentanoyl)benzoic acid has a molecular weight of 309.27 g/mol, XLogP of 2.15, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-5-(5-nitrooxypentanoyl)benzoic acid is sourced from PubChem (CID 143248473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).