3-methylbenzoic acid;3-methylbenzoyl chloride;4-(3-methylphenyl)-1H-tetrazol-5-one;tetramethylsilane

C28H35ClN4O4Si — CID 158371511

IUPAC3-methylbenzoic acid;3-methylbenzoyl chloride;4-(3-methylphenyl)-1H-tetrazol-5-one;tetramethylsilane
SMILESC[Si](C)(C)C.Cc1cccc(-n2nn[nH]c2=O)c1.Cc1cccc(C(=O)Cl)c1.Cc1cccc(C(=O)O)c1
InChIInChI=1S/C8H7ClO.C8H8N4O.C8H8O2.C4H12Si/c1-6-3-2-4-7(5-6)8(9)10;1-6-3-2-4-7(5-6)12-8(13)9-10-11-12;1-6-3-2-4-7(5-6)8(9)10;1-5(2,3)4/h2-5H,1H3;2-5H,1H3,(H,9,11,13);2-5H,1H3,(H,9,10);1-4H3
InChIKeyGURBNIBMWUFNRO-UHFFFAOYSA-N
MW555.15 g/mol
LogP6.29
Rot. Bonds3

About 3-methylbenzoic acid;3-methylbenzoyl chloride;4-(3-methylphenyl)-1H-tetrazol-5-one;tetramethylsilane

3-methylbenzoic acid;3-methylbenzoyl chloride;4-(3-methylphenyl)-1H-tetrazol-5-one;tetramethylsilane (PubChem CID 158371511) has the molecular formula C28H35ClN4O4Si and a molecular weight of 555.15 g/mol. Its IUPAC name is 3-methylbenzoic acid;3-methylbenzoyl chloride;4-(3-methylphenyl)-1H-tetrazol-5-one;tetramethylsilane.

Molecular Properties

Compound Name3-methylbenzoic acid;3-methylbenzoyl chloride;4-(3-methylphenyl)-1H-tetrazol-5-one;tetramethylsilane
PubChem CID158371511
Molecular FormulaC28H35ClN4O4Si
Molecular Weight555.15 g/mol
Exact Mass554.21
IUPAC Name3-methylbenzoic acid;3-methylbenzoyl chloride;4-(3-methylphenyl)-1H-tetrazol-5-one;tetramethylsilane
SMILESC[Si](C)(C)C.Cc1cccc(-n2nn[nH]c2=O)c1.Cc1cccc(C(=O)Cl)c1.Cc1cccc(C(=O)O)c1
InChIInChI=1S/C8H7ClO.C8H8N4O.C8H8O2.C4H12Si/c1-6-3-2-4-7(5-6)8(9)10;1-6-3-2-4-7(5-6)12-8(13)9-10-11-12;1-6-3-2-4-7(5-6)8(9)10;1-5(2,3)4/h2-5H,1H3;2-5H,1H3,(H,9,11,13);2-5H,1H3,(H,9,10);1-4H3
InChIKeyGURBNIBMWUFNRO-UHFFFAOYSA-N
XLogP6.29
TPSA117.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.15
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-methylbenzoic acid;4-methylbenzoyl chloride;4-(4-methylphenyl)-1H-tetrazol-5-one
CID 157162503
methane;4-methylbenzoic acid;4-methylbenzoyl chloride;4-(4-methylphenyl)-1H-tetrazol-5-one;tetramethylsilane
CID 157228667
4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid;4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoyl chloride;4-[4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]phenyl]-1H-tetrazol-5-one;tetramethylsilane
CID 157231512
3-methylbenzoic acid;3-methylbenzoyl chloride;4-(3-methylphenyl)-1H-tetrazol-5-one
CID 157657932
4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid;4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoyl chloride;4-[4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]phenyl]-1H-tetrazol-5-one
CID 157796973
4-acetylbenzoic acid;4-acetylbenzoyl chloride;4-(4-acetylphenyl)-1H-tetrazol-5-one;methane;tetramethylsilane
CID 157849271
4-acetylbenzoic acid;4-acetylbenzoyl chloride;4-(4-acetylphenyl)-1H-tetrazol-5-one;tetramethylsilane
CID 158220872
methane;3-methylbenzoic acid;3-methylbenzoyl chloride;4-(3-methylphenyl)-1H-tetrazol-5-one;tetramethylsilane
CID 158508375
4-methylbenzoic acid;4-methylbenzoyl chloride;4-(4-methylphenyl)-1H-tetrazol-5-one;tetramethylsilane
CID 160702914
4-acetylbenzoic acid;4-acetylbenzoyl chloride;4-(4-acetylphenyl)-1H-tetrazol-5-one
CID 160784623
3-isocyanobenzoic acid;4-(3-isocyanophenyl)-1H-tetrazol-5-one;methane;tetramethylsilane
CID 161850754

Frequently Asked Questions

What is the IUPAC name of 3-methylbenzoic acid;3-methylbenzoyl chloride;4-(3-methylphenyl)-1H-tetrazol-5-one;tetramethylsilane?
The IUPAC name of 3-methylbenzoic acid;3-methylbenzoyl chloride;4-(3-methylphenyl)-1H-tetrazol-5-one;tetramethylsilane (CID 158371511) is 3-methylbenzoic acid;3-methylbenzoyl chloride;4-(3-methylphenyl)-1H-tetrazol-5-one;tetramethylsilane.
What is the SMILES notation for 3-methylbenzoic acid;3-methylbenzoyl chloride;4-(3-methylphenyl)-1H-tetrazol-5-one;tetramethylsilane?
The canonical SMILES for 3-methylbenzoic acid;3-methylbenzoyl chloride;4-(3-methylphenyl)-1H-tetrazol-5-one;tetramethylsilane is C[Si](C)(C)C.Cc1cccc(-n2nn[nH]c2=O)c1.Cc1cccc(C(=O)Cl)c1.Cc1cccc(C(=O)O)c1.
What is the InChIKey of 3-methylbenzoic acid;3-methylbenzoyl chloride;4-(3-methylphenyl)-1H-tetrazol-5-one;tetramethylsilane?
The InChIKey is GURBNIBMWUFNRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClO.C8H8N4O.C8H8O2.C4H12Si/c1-6-3-2-4-7(5-6)8(9)10;1-6-3-2-4-7(5-6)12-8(13)9-10-11-12;1-6-3-2-4-7(5-6)8(9)10;1-5(2,3)4/h2-5H,1H3;2-5H,1H3,(H,9,11,13);2-5H,1H3,(H,9,10);1-4H3.
What are the key properties of 3-methylbenzoic acid;3-methylbenzoyl chloride;4-(3-methylphenyl)-1H-tetrazol-5-one;tetramethylsilane?
3-methylbenzoic acid;3-methylbenzoyl chloride;4-(3-methylphenyl)-1H-tetrazol-5-one;tetramethylsilane has a molecular weight of 555.15 g/mol, XLogP of 6.29, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbenzoic acid;3-methylbenzoyl chloride;4-(3-methylphenyl)-1H-tetrazol-5-one;tetramethylsilane is sourced from PubChem (CID 158371511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).