10-(4,5-dihydro-1H-imidazol-2-yl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene

C13H13N3O — CID 11031586

IUPAC10-(4,5-dihydro-1H-imidazol-2-yl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene
SMILESc1cc2c3c(c1)ccn3CC(C1=NCCN1)O2
InChIInChI=1S/C13H13N3O/c1-2-9-4-7-16-8-11(13-14-5-6-15-13)17-10(3-1)12(9)16/h1-4,7,11H,5-6,8H2,(H,14,15)
InChIKeyOPRSMNJWTUIWQC-UHFFFAOYSA-N
MW227.27 g/mol
LogP1.40
Rot. Bonds1

About 10-(4,5-dihydro-1H-imidazol-2-yl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene

10-(4,5-dihydro-1H-imidazol-2-yl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene (PubChem CID 11031586) has the molecular formula C13H13N3O and a molecular weight of 227.27 g/mol. Its IUPAC name is 10-(4,5-dihydro-1H-imidazol-2-yl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene.

Molecular Properties

Compound Name10-(4,5-dihydro-1H-imidazol-2-yl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene
PubChem CID11031586
Molecular FormulaC13H13N3O
Molecular Weight227.27 g/mol
Exact Mass227.11
IUPAC Name10-(4,5-dihydro-1H-imidazol-2-yl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene
SMILESc1cc2c3c(c1)ccn3CC(C1=NCCN1)O2
InChIInChI=1S/C13H13N3O/c1-2-9-4-7-16-8-11(13-14-5-6-15-13)17-10(3-1)12(9)16/h1-4,7,11H,5-6,8H2,(H,14,15)
InChIKeyOPRSMNJWTUIWQC-UHFFFAOYSA-N
XLogP1.40
TPSA38.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 10-(4,5-dihydro-1H-imidazol-2-yl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene?
The IUPAC name of 10-(4,5-dihydro-1H-imidazol-2-yl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene (CID 11031586) is 10-(4,5-dihydro-1H-imidazol-2-yl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene.
What is the SMILES notation for 10-(4,5-dihydro-1H-imidazol-2-yl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene?
The canonical SMILES for 10-(4,5-dihydro-1H-imidazol-2-yl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene is c1cc2c3c(c1)ccn3CC(C1=NCCN1)O2.
What is the InChIKey of 10-(4,5-dihydro-1H-imidazol-2-yl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene?
The InChIKey is OPRSMNJWTUIWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O/c1-2-9-4-7-16-8-11(13-14-5-6-15-13)17-10(3-1)12(9)16/h1-4,7,11H,5-6,8H2,(H,14,15).
What are the key properties of 10-(4,5-dihydro-1H-imidazol-2-yl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene?
10-(4,5-dihydro-1H-imidazol-2-yl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene has a molecular weight of 227.27 g/mol, XLogP of 1.40, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4,5-dihydro-1H-imidazol-2-yl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene is sourced from PubChem (CID 11031586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).