acetonitrile;4-methylbenzoic acid

C10H11NO2 — CID 174694292

IUPACacetonitrile;4-methylbenzoic acid
SMILESCC#N.Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C8H8O2.C2H3N/c1-6-2-4-7(5-3-6)8(9)10;1-2-3/h2-5H,1H3,(H,9,10);1H3
InChIKeyZEVZJYWWGRYGFB-UHFFFAOYSA-N
MW177.20 g/mol
LogP2.22
Rot. Bonds1

About acetonitrile;4-methylbenzoic acid

acetonitrile;4-methylbenzoic acid (PubChem CID 174694292) has the molecular formula C10H11NO2 and a molecular weight of 177.20 g/mol. Its IUPAC name is acetonitrile;4-methylbenzoic acid.

Molecular Properties

Compound Nameacetonitrile;4-methylbenzoic acid
PubChem CID174694292
Molecular FormulaC10H11NO2
Molecular Weight177.20 g/mol
Exact Mass177.08
IUPAC Nameacetonitrile;4-methylbenzoic acid
SMILESCC#N.Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C8H8O2.C2H3N/c1-6-2-4-7(5-3-6)8(9)10;1-2-3/h2-5H,1H3,(H,9,10);1H3
InChIKeyZEVZJYWWGRYGFB-UHFFFAOYSA-N
XLogP2.22
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-methylbenzoic acid;molecular nitrogen;hydrochloride
CID 174650579
alumane;4-methylbenzoic acid
CID 173230362
CID 158355468
CID 158355468
indigane;4-methylbenzoic acid
CID 173230327
sodium 4-methylbenzoic acid
CID 164511663
cobalt;methane;4-methylbenzoic acid;terephthalic acid;1,4-xylene
CID 158793119
acetic acid;4-methylbenzoic acid
CID 68925030
benzoic acid;4-methylbenzoic acid
CID 71272637
acetaldehyde;4-methylbenzoic acid
CID 88694515
acetonitrile;benzoic acid;ethane
CID 143448416
4-[2-(4-methylphenyl)ethenyl]benzoic acid
CID 617184
4-[(4-methylphenyl)disulfanyl]benzoic acid
CID 137384713

Frequently Asked Questions

What is the IUPAC name of acetonitrile;4-methylbenzoic acid?
The IUPAC name of acetonitrile;4-methylbenzoic acid (CID 174694292) is acetonitrile;4-methylbenzoic acid.
What is the SMILES notation for acetonitrile;4-methylbenzoic acid?
The canonical SMILES for acetonitrile;4-methylbenzoic acid is CC#N.Cc1ccc(C(=O)O)cc1.
What is the InChIKey of acetonitrile;4-methylbenzoic acid?
The InChIKey is ZEVZJYWWGRYGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O2.C2H3N/c1-6-2-4-7(5-3-6)8(9)10;1-2-3/h2-5H,1H3,(H,9,10);1H3.
What are the key properties of acetonitrile;4-methylbenzoic acid?
acetonitrile;4-methylbenzoic acid has a molecular weight of 177.20 g/mol, XLogP of 2.22, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;4-methylbenzoic acid is sourced from PubChem (CID 174694292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).