2-cyclohexylbenzonitrile;prop-2-enoic acid

C16H19NO2 — CID 66660132

IUPAC2-cyclohexylbenzonitrile;prop-2-enoic acid
SMILESC=CC(=O)O.N#Cc1ccccc1C1CCCCC1
InChIInChI=1S/C13H15N.C3H4O2/c14-10-12-8-4-5-9-13(12)11-6-2-1-3-7-11;1-2-3(4)5/h4-5,8-9,11H,1-3,6-7H2;2H,1H2,(H,4,5)
InChIKeyLWLPHFUCWWPXPF-UHFFFAOYSA-N
MW257.33 g/mol
LogP3.86
Rot. Bonds2

About 2-cyclohexylbenzonitrile;prop-2-enoic acid

2-cyclohexylbenzonitrile;prop-2-enoic acid (PubChem CID 66660132) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is 2-cyclohexylbenzonitrile;prop-2-enoic acid.

Molecular Properties

Compound Name2-cyclohexylbenzonitrile;prop-2-enoic acid
PubChem CID66660132
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name2-cyclohexylbenzonitrile;prop-2-enoic acid
SMILESC=CC(=O)O.N#Cc1ccccc1C1CCCCC1
InChIInChI=1S/C13H15N.C3H4O2/c14-10-12-8-4-5-9-13(12)11-6-2-1-3-7-11;1-2-3(4)5/h4-5,8-9,11H,1-3,6-7H2;2H,1H2,(H,4,5)
InChIKeyLWLPHFUCWWPXPF-UHFFFAOYSA-N
XLogP3.86
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 53.86
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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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexylbenzonitrile;prop-2-enoic acid?
The IUPAC name of 2-cyclohexylbenzonitrile;prop-2-enoic acid (CID 66660132) is 2-cyclohexylbenzonitrile;prop-2-enoic acid.
What is the SMILES notation for 2-cyclohexylbenzonitrile;prop-2-enoic acid?
The canonical SMILES for 2-cyclohexylbenzonitrile;prop-2-enoic acid is C=CC(=O)O.N#Cc1ccccc1C1CCCCC1.
What is the InChIKey of 2-cyclohexylbenzonitrile;prop-2-enoic acid?
The InChIKey is LWLPHFUCWWPXPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N.C3H4O2/c14-10-12-8-4-5-9-13(12)11-6-2-1-3-7-11;1-2-3(4)5/h4-5,8-9,11H,1-3,6-7H2;2H,1H2,(H,4,5).
What are the key properties of 2-cyclohexylbenzonitrile;prop-2-enoic acid?
2-cyclohexylbenzonitrile;prop-2-enoic acid has a molecular weight of 257.33 g/mol, XLogP of 3.86, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexylbenzonitrile;prop-2-enoic acid is sourced from PubChem (CID 66660132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).