benzonitrile;prop-2-enoic acid

C10H9NO2 — CID 157342322

IUPACbenzonitrile;prop-2-enoic acid
SMILESC=CC(=O)O.N#Cc1ccccc1
InChIInChI=1S/C7H5N.C3H4O2/c8-6-7-4-2-1-3-5-7;1-2-3(4)5/h1-5H;2H,1H2,(H,4,5)
InChIKeyBGNRYUVMHTYVJQ-UHFFFAOYSA-N
MW175.19 g/mol
LogP1.82
Rot. Bonds1

About benzonitrile;prop-2-enoic acid

benzonitrile;prop-2-enoic acid (PubChem CID 157342322) has the molecular formula C10H9NO2 and a molecular weight of 175.19 g/mol. Its IUPAC name is benzonitrile;prop-2-enoic acid.

Molecular Properties

Compound Namebenzonitrile;prop-2-enoic acid
PubChem CID157342322
Molecular FormulaC10H9NO2
Molecular Weight175.19 g/mol
Exact Mass175.06
IUPAC Namebenzonitrile;prop-2-enoic acid
SMILESC=CC(=O)O.N#Cc1ccccc1
InChIInChI=1S/C7H5N.C3H4O2/c8-6-7-4-2-1-3-5-7;1-2-3(4)5/h1-5H;2H,1H2,(H,4,5)
InChIKeyBGNRYUVMHTYVJQ-UHFFFAOYSA-N
XLogP1.82
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzonitrile;prop-2-enoic acid?
The IUPAC name of benzonitrile;prop-2-enoic acid (CID 157342322) is benzonitrile;prop-2-enoic acid.
What is the SMILES notation for benzonitrile;prop-2-enoic acid?
The canonical SMILES for benzonitrile;prop-2-enoic acid is C=CC(=O)O.N#Cc1ccccc1.
What is the InChIKey of benzonitrile;prop-2-enoic acid?
The InChIKey is BGNRYUVMHTYVJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N.C3H4O2/c8-6-7-4-2-1-3-5-7;1-2-3(4)5/h1-5H;2H,1H2,(H,4,5).
What are the key properties of benzonitrile;prop-2-enoic acid?
benzonitrile;prop-2-enoic acid has a molecular weight of 175.19 g/mol, XLogP of 1.82, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzonitrile;prop-2-enoic acid is sourced from PubChem (CID 157342322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).