(1-isocyanato-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate

C12H15NO3 — CID 142751751

IUPAC(1-isocyanato-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CC2CCC1(N=C=O)C2
InChIInChI=1S/C12H15NO3/c1-8(2)11(15)16-10-5-9-3-4-12(10,6-9)13-7-14/h9-10H,1,3-6H2,2H3
InChIKeyLUERPEMOSHDVBH-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.75
Rot. Bonds3

About (1-isocyanato-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate

(1-isocyanato-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate (PubChem CID 142751751) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is (1-isocyanato-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(1-isocyanato-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate
PubChem CID142751751
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name(1-isocyanato-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CC2CCC1(N=C=O)C2
InChIInChI=1S/C12H15NO3/c1-8(2)11(15)16-10-5-9-3-4-12(10,6-9)13-7-14/h9-10H,1,3-6H2,2H3
InChIKeyLUERPEMOSHDVBH-UHFFFAOYSA-N
XLogP1.75
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2,2,3-trimethyl-4-tricyclo[4.2.0.01,3]octanyl) 2-methylprop-2-enoate
CID 129103079
2-adamantyl 2-methylprop-2-enoate
CID 12039948
2-methylprop-2-enoic acid;[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 66952615
(1-methyl-7-propan-2-yl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate
CID 129103074
acetonitrile;2-bicyclo[2.2.1]heptanyl 2-methylprop-2-enoate
CID 157193732
2-(3-methyl-1-bicyclo[3.2.1]octanyl)propan-2-yl 2-methylprop-2-enoate
CID 163899012
(1-methyl-2-bicyclo[2.2.1]heptanyl) 2-(3-oxabicyclo[3.1.0]hexan-6-yl)prop-2-enoate
CID 59702400
(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate
CID 18786802
1-tricyclo[3.2.1.02,7]octanyl 2-methylprop-2-enoate
CID 155725185
(1,2-dimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate
CID 20820775
[(E)-3-(1-bicyclo[2.2.1]heptanyl)-2-methylprop-2-enoyl]peroxycarbonyl 2-methylprop-2-enoate
CID 140514232
prop-2-enoic acid;[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 174869515

Frequently Asked Questions

What is the IUPAC name of (1-isocyanato-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate?
The IUPAC name of (1-isocyanato-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate (CID 142751751) is (1-isocyanato-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate.
What is the SMILES notation for (1-isocyanato-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate?
The canonical SMILES for (1-isocyanato-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate is C=C(C)C(=O)OC1CC2CCC1(N=C=O)C2.
What is the InChIKey of (1-isocyanato-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate?
The InChIKey is LUERPEMOSHDVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-8(2)11(15)16-10-5-9-3-4-12(10,6-9)13-7-14/h9-10H,1,3-6H2,2H3.
What are the key properties of (1-isocyanato-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate?
(1-isocyanato-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate has a molecular weight of 221.26 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-isocyanato-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate is sourced from PubChem (CID 142751751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).