4-cyano-3-methylbenzoic acid;4-cyano-3-methyl-N-(trimethylsilylmethyl)benzamide

C22H25N3O3Si — CID 158540705

IUPAC4-cyano-3-methylbenzoic acid;4-cyano-3-methyl-N-(trimethylsilylmethyl)benzamide
SMILESCc1cc(C(=O)NC[Si](C)(C)C)ccc1C#N.Cc1cc(C(=O)O)ccc1C#N
InChIInChI=1S/C13H18N2OSi.C9H7NO2/c1-10-7-11(5-6-12(10)8-14)13(16)15-9-17(2,3)4;1-6-4-7(9(11)12)2-3-8(6)5-10/h5-7H,9H2,1-4H3,(H,15,16);2-4H,1H3,(H,11,12)
InChIKeyHOMDCEVGEIEHQR-UHFFFAOYSA-N
MW407.55 g/mol
LogP4.04
Rot. Bonds4

About 4-cyano-3-methylbenzoic acid;4-cyano-3-methyl-N-(trimethylsilylmethyl)benzamide

4-cyano-3-methylbenzoic acid;4-cyano-3-methyl-N-(trimethylsilylmethyl)benzamide (PubChem CID 158540705) has the molecular formula C22H25N3O3Si and a molecular weight of 407.55 g/mol. Its IUPAC name is 4-cyano-3-methylbenzoic acid;4-cyano-3-methyl-N-(trimethylsilylmethyl)benzamide.

Molecular Properties

Compound Name4-cyano-3-methylbenzoic acid;4-cyano-3-methyl-N-(trimethylsilylmethyl)benzamide
PubChem CID158540705
Molecular FormulaC22H25N3O3Si
Molecular Weight407.55 g/mol
Exact Mass407.17
IUPAC Name4-cyano-3-methylbenzoic acid;4-cyano-3-methyl-N-(trimethylsilylmethyl)benzamide
SMILESCc1cc(C(=O)NC[Si](C)(C)C)ccc1C#N.Cc1cc(C(=O)O)ccc1C#N
InChIInChI=1S/C13H18N2OSi.C9H7NO2/c1-10-7-11(5-6-12(10)8-14)13(16)15-9-17(2,3)4;1-6-4-7(9(11)12)2-3-8(6)5-10/h5-7H,9H2,1-4H3,(H,15,16);2-4H,1H3,(H,11,12)
InChIKeyHOMDCEVGEIEHQR-UHFFFAOYSA-N
XLogP4.04
TPSA113.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.55
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-cyano-4-methylbenzoic acid
CID 10012188
4-(hydroxymethyl)-N-(trimethylsilylmethyl)benzamide
CID 174748674
2-[(4-bromo-3-methylbenzoyl)amino]acetic acid
CID 7303366
N-ethyl-4-(4-hydroxybut-1-ynyl)-3-methylbenzamide
CID 113396880
4-cyano-3-fluoro-N-propylbenzamide
CID 91191816
4-[2-(5-chloro-6-cyano-3-pyridinyl)ethynyl]-3-methylbenzoic acid
CID 141302685
N-acetyl-4-cyano-3-methylbenzohydrazide
CID 118599345
4-(4-bromobut-1-ynyl)-3-methylbenzoic acid
CID 170466371
4-(2-cyano-4-methylphenoxy)-3-methylbenzoic acid
CID 107931920
4-cyano-3-(trifluoromethyl)benzoic acid
CID 91882481
[(1S)-1-cyanoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate
CID 7885185
3-(cyanomethoxy)-4-methylbenzoic acid
CID 60702565

Frequently Asked Questions

What is the IUPAC name of 4-cyano-3-methylbenzoic acid;4-cyano-3-methyl-N-(trimethylsilylmethyl)benzamide?
The IUPAC name of 4-cyano-3-methylbenzoic acid;4-cyano-3-methyl-N-(trimethylsilylmethyl)benzamide (CID 158540705) is 4-cyano-3-methylbenzoic acid;4-cyano-3-methyl-N-(trimethylsilylmethyl)benzamide.
What is the SMILES notation for 4-cyano-3-methylbenzoic acid;4-cyano-3-methyl-N-(trimethylsilylmethyl)benzamide?
The canonical SMILES for 4-cyano-3-methylbenzoic acid;4-cyano-3-methyl-N-(trimethylsilylmethyl)benzamide is Cc1cc(C(=O)NC[Si](C)(C)C)ccc1C#N.Cc1cc(C(=O)O)ccc1C#N.
What is the InChIKey of 4-cyano-3-methylbenzoic acid;4-cyano-3-methyl-N-(trimethylsilylmethyl)benzamide?
The InChIKey is HOMDCEVGEIEHQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OSi.C9H7NO2/c1-10-7-11(5-6-12(10)8-14)13(16)15-9-17(2,3)4;1-6-4-7(9(11)12)2-3-8(6)5-10/h5-7H,9H2,1-4H3,(H,15,16);2-4H,1H3,(H,11,12).
What are the key properties of 4-cyano-3-methylbenzoic acid;4-cyano-3-methyl-N-(trimethylsilylmethyl)benzamide?
4-cyano-3-methylbenzoic acid;4-cyano-3-methyl-N-(trimethylsilylmethyl)benzamide has a molecular weight of 407.55 g/mol, XLogP of 4.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-3-methylbenzoic acid;4-cyano-3-methyl-N-(trimethylsilylmethyl)benzamide is sourced from PubChem (CID 158540705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).