2-isocyanato-2-methylspiro[bicyclo[2.2.1]heptane-3,1'-cyclopropane]

C11H15NO — CID 87279623

IUPAC2-isocyanato-2-methylspiro[bicyclo[2.2.1]heptane-3,1'-cyclopropane]
SMILESCC1(N=C=O)C2CCC(C2)C12CC2
InChIInChI=1S/C11H15NO/c1-10(12-7-13)8-2-3-9(6-8)11(10)4-5-11/h8-9H,2-6H2,1H3
InChIKeyMIRWXRMALHPJNS-UHFFFAOYSA-N
MW177.25 g/mol
LogP2.29
Rot. Bonds1

About 2-isocyanato-2-methylspiro[bicyclo[2.2.1]heptane-3,1'-cyclopropane]

2-isocyanato-2-methylspiro[bicyclo[2.2.1]heptane-3,1'-cyclopropane] (PubChem CID 87279623) has the molecular formula C11H15NO and a molecular weight of 177.25 g/mol. Its IUPAC name is 2-isocyanato-2-methylspiro[bicyclo[2.2.1]heptane-3,1'-cyclopropane].

Molecular Properties

Compound Name2-isocyanato-2-methylspiro[bicyclo[2.2.1]heptane-3,1'-cyclopropane]
PubChem CID87279623
Molecular FormulaC11H15NO
Molecular Weight177.25 g/mol
Exact Mass177.12
IUPAC Name2-isocyanato-2-methylspiro[bicyclo[2.2.1]heptane-3,1'-cyclopropane]
SMILESCC1(N=C=O)C2CCC(C2)C12CC2
InChIInChI=1S/C11H15NO/c1-10(12-7-13)8-2-3-9(6-8)11(10)4-5-11/h8-9H,2-6H2,1H3
InChIKeyMIRWXRMALHPJNS-UHFFFAOYSA-N
XLogP2.29
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-isocyanato-2-methylspiro[bicyclo[2.2.1]heptane-3,1'-cyclopropane]?
The IUPAC name of 2-isocyanato-2-methylspiro[bicyclo[2.2.1]heptane-3,1'-cyclopropane] (CID 87279623) is 2-isocyanato-2-methylspiro[bicyclo[2.2.1]heptane-3,1'-cyclopropane].
What is the SMILES notation for 2-isocyanato-2-methylspiro[bicyclo[2.2.1]heptane-3,1'-cyclopropane]?
The canonical SMILES for 2-isocyanato-2-methylspiro[bicyclo[2.2.1]heptane-3,1'-cyclopropane] is CC1(N=C=O)C2CCC(C2)C12CC2.
What is the InChIKey of 2-isocyanato-2-methylspiro[bicyclo[2.2.1]heptane-3,1'-cyclopropane]?
The InChIKey is MIRWXRMALHPJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO/c1-10(12-7-13)8-2-3-9(6-8)11(10)4-5-11/h8-9H,2-6H2,1H3.
What are the key properties of 2-isocyanato-2-methylspiro[bicyclo[2.2.1]heptane-3,1'-cyclopropane]?
2-isocyanato-2-methylspiro[bicyclo[2.2.1]heptane-3,1'-cyclopropane] has a molecular weight of 177.25 g/mol, XLogP of 2.29, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanato-2-methylspiro[bicyclo[2.2.1]heptane-3,1'-cyclopropane] is sourced from PubChem (CID 87279623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).