2-methyl-1-[10-(2-methylprop-2-enoyl)-1,8,9,10-tetrazabicyclo[6.1.1]decan-9-yl]prop-2-en-1-one

C14H22N4O2 — CID 139706968

IUPAC2-methyl-1-[10-(2-methylprop-2-enoyl)-1,8,9,10-tetrazabicyclo[6.1.1]decan-9-yl]prop-2-en-1-one
SMILESC=C(C)C(=O)N1N2CCCCCCN1N2C(=O)C(=C)C
InChIInChI=1S/C14H22N4O2/c1-11(2)13(19)17-15-9-7-5-6-8-10-16(17)18(15)14(20)12(3)4/h1,3,5-10H2,2,4H3
InChIKeyHTBLMLRIRFNRQG-UHFFFAOYSA-N
MW278.36 g/mol
LogP1.65
Rot. Bonds2

About 2-methyl-1-[10-(2-methylprop-2-enoyl)-1,8,9,10-tetrazabicyclo[6.1.1]decan-9-yl]prop-2-en-1-one

2-methyl-1-[10-(2-methylprop-2-enoyl)-1,8,9,10-tetrazabicyclo[6.1.1]decan-9-yl]prop-2-en-1-one (PubChem CID 139706968) has the molecular formula C14H22N4O2 and a molecular weight of 278.36 g/mol. Its IUPAC name is 2-methyl-1-[10-(2-methylprop-2-enoyl)-1,8,9,10-tetrazabicyclo[6.1.1]decan-9-yl]prop-2-en-1-one.

Molecular Properties

Compound Name2-methyl-1-[10-(2-methylprop-2-enoyl)-1,8,9,10-tetrazabicyclo[6.1.1]decan-9-yl]prop-2-en-1-one
PubChem CID139706968
Molecular FormulaC14H22N4O2
Molecular Weight278.36 g/mol
Exact Mass278.17
IUPAC Name2-methyl-1-[10-(2-methylprop-2-enoyl)-1,8,9,10-tetrazabicyclo[6.1.1]decan-9-yl]prop-2-en-1-one
SMILESC=C(C)C(=O)N1N2CCCCCCN1N2C(=O)C(=C)C
InChIInChI=1S/C14H22N4O2/c1-11(2)13(19)17-15-9-7-5-6-8-10-16(17)18(15)14(20)12(3)4/h1,3,5-10H2,2,4H3
InChIKeyHTBLMLRIRFNRQG-UHFFFAOYSA-N
XLogP1.65
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methyl-1-[10-(2-methylprop-2-enoyl)-1,8,9,10-tetrazabicyclo[6.1.1]decan-9-yl]prop-2-en-1-one?
The IUPAC name of 2-methyl-1-[10-(2-methylprop-2-enoyl)-1,8,9,10-tetrazabicyclo[6.1.1]decan-9-yl]prop-2-en-1-one (CID 139706968) is 2-methyl-1-[10-(2-methylprop-2-enoyl)-1,8,9,10-tetrazabicyclo[6.1.1]decan-9-yl]prop-2-en-1-one.
What is the SMILES notation for 2-methyl-1-[10-(2-methylprop-2-enoyl)-1,8,9,10-tetrazabicyclo[6.1.1]decan-9-yl]prop-2-en-1-one?
The canonical SMILES for 2-methyl-1-[10-(2-methylprop-2-enoyl)-1,8,9,10-tetrazabicyclo[6.1.1]decan-9-yl]prop-2-en-1-one is C=C(C)C(=O)N1N2CCCCCCN1N2C(=O)C(=C)C.
What is the InChIKey of 2-methyl-1-[10-(2-methylprop-2-enoyl)-1,8,9,10-tetrazabicyclo[6.1.1]decan-9-yl]prop-2-en-1-one?
The InChIKey is HTBLMLRIRFNRQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2/c1-11(2)13(19)17-15-9-7-5-6-8-10-16(17)18(15)14(20)12(3)4/h1,3,5-10H2,2,4H3.
What are the key properties of 2-methyl-1-[10-(2-methylprop-2-enoyl)-1,8,9,10-tetrazabicyclo[6.1.1]decan-9-yl]prop-2-en-1-one?
2-methyl-1-[10-(2-methylprop-2-enoyl)-1,8,9,10-tetrazabicyclo[6.1.1]decan-9-yl]prop-2-en-1-one has a molecular weight of 278.36 g/mol, XLogP of 1.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[10-(2-methylprop-2-enoyl)-1,8,9,10-tetrazabicyclo[6.1.1]decan-9-yl]prop-2-en-1-one is sourced from PubChem (CID 139706968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).