benzonitrile;butanoic acid

C11H13NO2 — CID 67781984

IUPACbenzonitrile;butanoic acid
SMILESCCCC(=O)O.N#Cc1ccccc1
InChIInChI=1S/C7H5N.C4H8O2/c8-6-7-4-2-1-3-5-7;1-2-3-4(5)6/h1-5H;2-3H2,1H3,(H,5,6)
InChIKeyUANXHWDKZGJDKJ-UHFFFAOYSA-N
MW191.23 g/mol
LogP2.43
Rot. Bonds2

About benzonitrile;butanoic acid

benzonitrile;butanoic acid (PubChem CID 67781984) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is benzonitrile;butanoic acid.

Molecular Properties

Compound Namebenzonitrile;butanoic acid
PubChem CID67781984
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Namebenzonitrile;butanoic acid
SMILESCCCC(=O)O.N#Cc1ccccc1
InChIInChI=1S/C7H5N.C4H8O2/c8-6-7-4-2-1-3-5-7;1-2-3-4(5)6/h1-5H;2-3H2,1H3,(H,5,6)
InChIKeyUANXHWDKZGJDKJ-UHFFFAOYSA-N
XLogP2.43
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzonitrile;butanoic acid?
The IUPAC name of benzonitrile;butanoic acid (CID 67781984) is benzonitrile;butanoic acid.
What is the SMILES notation for benzonitrile;butanoic acid?
The canonical SMILES for benzonitrile;butanoic acid is CCCC(=O)O.N#Cc1ccccc1.
What is the InChIKey of benzonitrile;butanoic acid?
The InChIKey is UANXHWDKZGJDKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N.C4H8O2/c8-6-7-4-2-1-3-5-7;1-2-3-4(5)6/h1-5H;2-3H2,1H3,(H,5,6).
What are the key properties of benzonitrile;butanoic acid?
benzonitrile;butanoic acid has a molecular weight of 191.23 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzonitrile;butanoic acid is sourced from PubChem (CID 67781984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).