acetonitrile;2-bicyclo[2.2.1]heptanyl 2-methylprop-2-enoate

C13H19NO2 — CID 157193732

IUPACacetonitrile;2-bicyclo[2.2.1]heptanyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CC2CCC1C2.CC#N
InChIInChI=1S/C11H16O2.C2H3N/c1-7(2)11(12)13-10-6-8-3-4-9(10)5-8;1-2-3/h8-10H,1,3-6H2,2H3;1H3
InChIKeyAPZPPRDKIOTVGI-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.82
Rot. Bonds2

About acetonitrile;2-bicyclo[2.2.1]heptanyl 2-methylprop-2-enoate

acetonitrile;2-bicyclo[2.2.1]heptanyl 2-methylprop-2-enoate (PubChem CID 157193732) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is acetonitrile;2-bicyclo[2.2.1]heptanyl 2-methylprop-2-enoate.

Molecular Properties

Compound Nameacetonitrile;2-bicyclo[2.2.1]heptanyl 2-methylprop-2-enoate
PubChem CID157193732
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Nameacetonitrile;2-bicyclo[2.2.1]heptanyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CC2CCC1C2.CC#N
InChIInChI=1S/C11H16O2.C2H3N/c1-7(2)11(12)13-10-6-8-3-4-9(10)5-8;1-2-3/h8-10H,1,3-6H2,2H3;1H3
InChIKeyAPZPPRDKIOTVGI-UHFFFAOYSA-N
XLogP2.82
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bicyclo[2.2.1]heptanyl 2-methylprop-2-enoate;2-[1-(2-bicyclo[2.2.1]heptanyloxy)ethoxy]propan-2-ol
CID 143448441
2-bicyclo[2.2.1]heptanyl 2-methylprop-2-enoate;1-(2,3,4-trimethylcyclopentyl)ethyl ethaneperoxoate
CID 143139271
2-bicyclo[2.2.1]heptanyl 2-(trifluoromethyl)prop-2-enoate
CID 20768646
[(5R)-5-cyano-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 102070522
2-adamantyl 2-methylprop-2-enoate
CID 12039948
2-bicyclo[2.2.1]heptanyl 2-amino-2-methylpropanoate
CID 58139000
(2,4-dimethylcyclohexyl) 2-methylprop-2-enoate
CID 66694520
3-(2-methylprop-2-enoyloxy)cyclobutane-1,2-dicarboxylic acid
CID 67023090
2-bicyclo[2.2.1]heptanyl 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)prop-2-enoate
CID 58823666
(3-methyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate
CID 101111135
2-bicyclo[2.2.1]heptanyl adamantane-1-carboxylate
CID 150221469
[2-hydroxy-4-(thiiran-2-yl)cyclohexyl] 2-methylprop-2-enoate
CID 22465209

Frequently Asked Questions

What is the IUPAC name of acetonitrile;2-bicyclo[2.2.1]heptanyl 2-methylprop-2-enoate?
The IUPAC name of acetonitrile;2-bicyclo[2.2.1]heptanyl 2-methylprop-2-enoate (CID 157193732) is acetonitrile;2-bicyclo[2.2.1]heptanyl 2-methylprop-2-enoate.
What is the SMILES notation for acetonitrile;2-bicyclo[2.2.1]heptanyl 2-methylprop-2-enoate?
The canonical SMILES for acetonitrile;2-bicyclo[2.2.1]heptanyl 2-methylprop-2-enoate is C=C(C)C(=O)OC1CC2CCC1C2.CC#N.
What is the InChIKey of acetonitrile;2-bicyclo[2.2.1]heptanyl 2-methylprop-2-enoate?
The InChIKey is APZPPRDKIOTVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2.C2H3N/c1-7(2)11(12)13-10-6-8-3-4-9(10)5-8;1-2-3/h8-10H,1,3-6H2,2H3;1H3.
What are the key properties of acetonitrile;2-bicyclo[2.2.1]heptanyl 2-methylprop-2-enoate?
acetonitrile;2-bicyclo[2.2.1]heptanyl 2-methylprop-2-enoate has a molecular weight of 221.30 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;2-bicyclo[2.2.1]heptanyl 2-methylprop-2-enoate is sourced from PubChem (CID 157193732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).