cyano prop-2-enoate;cyclohexane

C10H15NO2 — CID 175401301

IUPACcyano prop-2-enoate;cyclohexane
SMILESC1CCCCC1.C=CC(=O)OC#N
InChIInChI=1S/C6H12.C4H3NO2/c1-2-4-6-5-3-1;1-2-4(6)7-3-5/h1-6H2;2H,1H2
InChIKeyOBRRJOBAHHUAHD-UHFFFAOYSA-N
MW181.23 g/mol
LogP2.54
Rot. Bonds1

About cyano prop-2-enoate;cyclohexane

cyano prop-2-enoate;cyclohexane (PubChem CID 175401301) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is cyano prop-2-enoate;cyclohexane.

Molecular Properties

Compound Namecyano prop-2-enoate;cyclohexane
PubChem CID175401301
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Namecyano prop-2-enoate;cyclohexane
SMILESC1CCCCC1.C=CC(=O)OC#N
InChIInChI=1S/C6H12.C4H3NO2/c1-2-4-6-5-3-1;1-2-4(6)7-3-5/h1-6H2;2H,1H2
InChIKeyOBRRJOBAHHUAHD-UHFFFAOYSA-N
XLogP2.54
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 161341414
CID 161341414
cyano prop-2-enoate;hydrochloride
CID 172755878
cyano prop-2-enoate;methane
CID 87874078
cyano prop-2-enoate;ethane-1,2-diol
CID 175554728
cyano prop-2-enoate;thiophene
CID 175976744
cyclobutane;methyl prop-2-enoate;hydrate
CID 157183952
4-cyanato-4-oxobut-2-enoic acid
CID 54355901
acetonitrile;methyl prop-2-enoate
CID 157447845
tert-butyl prop-2-enoate;cyclopentatetracontane
CID 174869509
tert-butyl prop-2-enoate;cycloicosane
CID 174934602
tert-butyl prop-2-enoate;cyclononadecane
CID 174964635
nonakis(methyl prop-2-enoate);(prop-2-enenitrile)
CID 173438975

Frequently Asked Questions

What is the IUPAC name of cyano prop-2-enoate;cyclohexane?
The IUPAC name of cyano prop-2-enoate;cyclohexane (CID 175401301) is cyano prop-2-enoate;cyclohexane.
What is the SMILES notation for cyano prop-2-enoate;cyclohexane?
The canonical SMILES for cyano prop-2-enoate;cyclohexane is C1CCCCC1.C=CC(=O)OC#N.
What is the InChIKey of cyano prop-2-enoate;cyclohexane?
The InChIKey is OBRRJOBAHHUAHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12.C4H3NO2/c1-2-4-6-5-3-1;1-2-4(6)7-3-5/h1-6H2;2H,1H2.
What are the key properties of cyano prop-2-enoate;cyclohexane?
cyano prop-2-enoate;cyclohexane has a molecular weight of 181.23 g/mol, XLogP of 2.54, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyano prop-2-enoate;cyclohexane is sourced from PubChem (CID 175401301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).