(9-oxo-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-3-yl)methyl acetate

C14H14N2O3 — CID 11161227

IUPAC(9-oxo-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-3-yl)methyl acetate
SMILESCC(=O)OCc1cn2c3c(cccc13)C(=O)NCC2
InChIInChI=1S/C14H14N2O3/c1-9(17)19-8-10-7-16-6-5-15-14(18)12-4-2-3-11(10)13(12)16/h2-4,7H,5-6,8H2,1H3,(H,15,18)
InChIKeyWHMSPVMFYGLBBH-UHFFFAOYSA-N
MW258.28 g/mol
LogP1.45
Rot. Bonds2

About (9-oxo-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-3-yl)methyl acetate

(9-oxo-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-3-yl)methyl acetate (PubChem CID 11161227) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is (9-oxo-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-3-yl)methyl acetate.

Molecular Properties

Compound Name(9-oxo-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-3-yl)methyl acetate
PubChem CID11161227
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Name(9-oxo-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-3-yl)methyl acetate
SMILESCC(=O)OCc1cn2c3c(cccc13)C(=O)NCC2
InChIInChI=1S/C14H14N2O3/c1-9(17)19-8-10-7-16-6-5-15-14(18)12-4-2-3-11(10)13(12)16/h2-4,7H,5-6,8H2,1H3,(H,15,18)
InChIKeyWHMSPVMFYGLBBH-UHFFFAOYSA-N
XLogP1.45
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (9-oxo-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-3-yl)methyl acetate?
The IUPAC name of (9-oxo-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-3-yl)methyl acetate (CID 11161227) is (9-oxo-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-3-yl)methyl acetate.
What is the SMILES notation for (9-oxo-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-3-yl)methyl acetate?
The canonical SMILES for (9-oxo-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-3-yl)methyl acetate is CC(=O)OCc1cn2c3c(cccc13)C(=O)NCC2.
What is the InChIKey of (9-oxo-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-3-yl)methyl acetate?
The InChIKey is WHMSPVMFYGLBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3/c1-9(17)19-8-10-7-16-6-5-15-14(18)12-4-2-3-11(10)13(12)16/h2-4,7H,5-6,8H2,1H3,(H,15,18).
What are the key properties of (9-oxo-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-3-yl)methyl acetate?
(9-oxo-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-3-yl)methyl acetate has a molecular weight of 258.28 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9-oxo-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-3-yl)methyl acetate is sourced from PubChem (CID 11161227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).