9-oxa-1,2-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-3-carbonyl chloride

C10H7ClN2O2 — CID 10966112

IUPAC9-oxa-1,2-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-3-carbonyl chloride
SMILESO=C(Cl)c1nn2c3c(cccc13)OCC2
InChIInChI=1S/C10H7ClN2O2/c11-10(14)8-6-2-1-3-7-9(6)13(12-8)4-5-15-7/h1-3H,4-5H2
InChIKeyKSIWODDDJZIMGH-UHFFFAOYSA-N
MW222.63 g/mol
LogP1.81
Rot. Bonds1

About 9-oxa-1,2-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-3-carbonyl chloride

9-oxa-1,2-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-3-carbonyl chloride (PubChem CID 10966112) has the molecular formula C10H7ClN2O2 and a molecular weight of 222.63 g/mol. Its IUPAC name is 9-oxa-1,2-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-3-carbonyl chloride.

Molecular Properties

Compound Name9-oxa-1,2-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-3-carbonyl chloride
PubChem CID10966112
Molecular FormulaC10H7ClN2O2
Molecular Weight222.63 g/mol
Exact Mass222.02
IUPAC Name9-oxa-1,2-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-3-carbonyl chloride
SMILESO=C(Cl)c1nn2c3c(cccc13)OCC2
InChIInChI=1S/C10H7ClN2O2/c11-10(14)8-6-2-1-3-7-9(6)13(12-8)4-5-15-7/h1-3H,4-5H2
InChIKeyKSIWODDDJZIMGH-UHFFFAOYSA-N
XLogP1.81
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.63
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-oxa-1,2-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-3-carbonyl chloride?
The IUPAC name of 9-oxa-1,2-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-3-carbonyl chloride (CID 10966112) is 9-oxa-1,2-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-3-carbonyl chloride.
What is the SMILES notation for 9-oxa-1,2-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-3-carbonyl chloride?
The canonical SMILES for 9-oxa-1,2-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-3-carbonyl chloride is O=C(Cl)c1nn2c3c(cccc13)OCC2.
What is the InChIKey of 9-oxa-1,2-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-3-carbonyl chloride?
The InChIKey is KSIWODDDJZIMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClN2O2/c11-10(14)8-6-2-1-3-7-9(6)13(12-8)4-5-15-7/h1-3H,4-5H2.
What are the key properties of 9-oxa-1,2-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-3-carbonyl chloride?
9-oxa-1,2-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-3-carbonyl chloride has a molecular weight of 222.63 g/mol, XLogP of 1.81, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-oxa-1,2-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-3-carbonyl chloride is sourced from PubChem (CID 10966112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).