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

C29H39ClN4O4Si — CID 158508375

IUPACmethane;3-methylbenzoic acid;3-methylbenzoyl chloride;4-(3-methylphenyl)-1H-tetrazol-5-one;tetramethylsilane
SMILESC.C[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.CH4/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;1H4
InChIKeyHKSYIRKDUMDRCL-UHFFFAOYSA-N
MW571.19 g/mol
LogP6.92
Rot. Bonds3

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

methane;3-methylbenzoic acid;3-methylbenzoyl chloride;4-(3-methylphenyl)-1H-tetrazol-5-one;tetramethylsilane (PubChem CID 158508375) has the molecular formula C29H39ClN4O4Si and a molecular weight of 571.19 g/mol. Its IUPAC name is methane;3-methylbenzoic acid;3-methylbenzoyl chloride;4-(3-methylphenyl)-1H-tetrazol-5-one;tetramethylsilane.

Molecular Properties

Compound Namemethane;3-methylbenzoic acid;3-methylbenzoyl chloride;4-(3-methylphenyl)-1H-tetrazol-5-one;tetramethylsilane
PubChem CID158508375
Molecular FormulaC29H39ClN4O4Si
Molecular Weight571.19 g/mol
Exact Mass570.24
IUPAC Namemethane;3-methylbenzoic acid;3-methylbenzoyl chloride;4-(3-methylphenyl)-1H-tetrazol-5-one;tetramethylsilane
SMILESC.C[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.CH4/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;1H4
InChIKeyHKSYIRKDUMDRCL-UHFFFAOYSA-N
XLogP6.92
TPSA117.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.19
LogP ≤ 56.92
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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Frequently Asked Questions

What is the IUPAC name of methane;3-methylbenzoic acid;3-methylbenzoyl chloride;4-(3-methylphenyl)-1H-tetrazol-5-one;tetramethylsilane?
The IUPAC name of methane;3-methylbenzoic acid;3-methylbenzoyl chloride;4-(3-methylphenyl)-1H-tetrazol-5-one;tetramethylsilane (CID 158508375) is methane;3-methylbenzoic acid;3-methylbenzoyl chloride;4-(3-methylphenyl)-1H-tetrazol-5-one;tetramethylsilane.
What is the SMILES notation for methane;3-methylbenzoic acid;3-methylbenzoyl chloride;4-(3-methylphenyl)-1H-tetrazol-5-one;tetramethylsilane?
The canonical SMILES for methane;3-methylbenzoic acid;3-methylbenzoyl chloride;4-(3-methylphenyl)-1H-tetrazol-5-one;tetramethylsilane is C.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 methane;3-methylbenzoic acid;3-methylbenzoyl chloride;4-(3-methylphenyl)-1H-tetrazol-5-one;tetramethylsilane?
The InChIKey is HKSYIRKDUMDRCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClO.C8H8N4O.C8H8O2.C4H12Si.CH4/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;1H4.
What are the key properties of methane;3-methylbenzoic acid;3-methylbenzoyl chloride;4-(3-methylphenyl)-1H-tetrazol-5-one;tetramethylsilane?
methane;3-methylbenzoic acid;3-methylbenzoyl chloride;4-(3-methylphenyl)-1H-tetrazol-5-one;tetramethylsilane has a molecular weight of 571.19 g/mol, XLogP of 6.92, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methane;3-methylbenzoic acid;3-methylbenzoyl chloride;4-(3-methylphenyl)-1H-tetrazol-5-one;tetramethylsilane is sourced from PubChem (CID 158508375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).