4-acetylbenzoic acid;4-acetylbenzoyl chloride;4-(4-acetylphenyl)-1H-tetrazol-5-one

C27H23ClN4O7 — CID 160784623

IUPAC4-acetylbenzoic acid;4-acetylbenzoyl chloride;4-(4-acetylphenyl)-1H-tetrazol-5-one
SMILESCC(=O)c1ccc(-n2nn[nH]c2=O)cc1.CC(=O)c1ccc(C(=O)Cl)cc1.CC(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C9H7ClO2.C9H8N4O2.C9H8O3/c1-6(11)7-2-4-8(5-3-7)9(10)12;1-6(14)7-2-4-8(5-3-7)13-9(15)10-11-12-13;1-6(10)7-2-4-8(5-3-7)9(11)12/h2-5H,1H3;2-5H,1H3,(H,10,12,15);2-5H,1H3,(H,11,12)
InChIKeySBAUEZURINJLAP-UHFFFAOYSA-N
MW550.96 g/mol
LogP4.01
Rot. Bonds6

About 4-acetylbenzoic acid;4-acetylbenzoyl chloride;4-(4-acetylphenyl)-1H-tetrazol-5-one

4-acetylbenzoic acid;4-acetylbenzoyl chloride;4-(4-acetylphenyl)-1H-tetrazol-5-one (PubChem CID 160784623) has the molecular formula C27H23ClN4O7 and a molecular weight of 550.96 g/mol. Its IUPAC name is 4-acetylbenzoic acid;4-acetylbenzoyl chloride;4-(4-acetylphenyl)-1H-tetrazol-5-one.

Molecular Properties

Compound Name4-acetylbenzoic acid;4-acetylbenzoyl chloride;4-(4-acetylphenyl)-1H-tetrazol-5-one
PubChem CID160784623
Molecular FormulaC27H23ClN4O7
Molecular Weight550.96 g/mol
Exact Mass550.13
IUPAC Name4-acetylbenzoic acid;4-acetylbenzoyl chloride;4-(4-acetylphenyl)-1H-tetrazol-5-one
SMILESCC(=O)c1ccc(-n2nn[nH]c2=O)cc1.CC(=O)c1ccc(C(=O)Cl)cc1.CC(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C9H7ClO2.C9H8N4O2.C9H8O3/c1-6(11)7-2-4-8(5-3-7)9(10)12;1-6(14)7-2-4-8(5-3-7)13-9(15)10-11-12-13;1-6(10)7-2-4-8(5-3-7)9(11)12/h2-5H,1H3;2-5H,1H3,(H,10,12,15);2-5H,1H3,(H,11,12)
InChIKeySBAUEZURINJLAP-UHFFFAOYSA-N
XLogP4.01
TPSA169.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.96
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-acetylbenzoic acid;4-acetylbenzoyl chloride;4-(4-acetylphenyl)-1H-tetrazol-5-one?
The IUPAC name of 4-acetylbenzoic acid;4-acetylbenzoyl chloride;4-(4-acetylphenyl)-1H-tetrazol-5-one (CID 160784623) is 4-acetylbenzoic acid;4-acetylbenzoyl chloride;4-(4-acetylphenyl)-1H-tetrazol-5-one.
What is the SMILES notation for 4-acetylbenzoic acid;4-acetylbenzoyl chloride;4-(4-acetylphenyl)-1H-tetrazol-5-one?
The canonical SMILES for 4-acetylbenzoic acid;4-acetylbenzoyl chloride;4-(4-acetylphenyl)-1H-tetrazol-5-one is CC(=O)c1ccc(-n2nn[nH]c2=O)cc1.CC(=O)c1ccc(C(=O)Cl)cc1.CC(=O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-acetylbenzoic acid;4-acetylbenzoyl chloride;4-(4-acetylphenyl)-1H-tetrazol-5-one?
The InChIKey is SBAUEZURINJLAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClO2.C9H8N4O2.C9H8O3/c1-6(11)7-2-4-8(5-3-7)9(10)12;1-6(14)7-2-4-8(5-3-7)13-9(15)10-11-12-13;1-6(10)7-2-4-8(5-3-7)9(11)12/h2-5H,1H3;2-5H,1H3,(H,10,12,15);2-5H,1H3,(H,11,12).
What are the key properties of 4-acetylbenzoic acid;4-acetylbenzoyl chloride;4-(4-acetylphenyl)-1H-tetrazol-5-one?
4-acetylbenzoic acid;4-acetylbenzoyl chloride;4-(4-acetylphenyl)-1H-tetrazol-5-one has a molecular weight of 550.96 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetylbenzoic acid;4-acetylbenzoyl chloride;4-(4-acetylphenyl)-1H-tetrazol-5-one is sourced from PubChem (CID 160784623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).