2,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,5,7,9-pentaene-6-carbonyl chloride

C11H7ClN2O — CID 57249324

IUPAC2,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,5,7,9-pentaene-6-carbonyl chloride
SMILESO=C(Cl)C1=CC2=CNC3=CC=CC(=C1)N23
InChIInChI=1S/C11H7ClN2O/c12-11(15)7-4-8-2-1-3-10-13-6-9(5-7)14(8)10/h1-6,13H
InChIKeyQFUQQVSXSJIOAA-UHFFFAOYSA-N
MW218.64 g/mol
LogP1.73
Rot. Bonds1

About 2,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,5,7,9-pentaene-6-carbonyl chloride

2,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,5,7,9-pentaene-6-carbonyl chloride (PubChem CID 57249324) has the molecular formula C11H7ClN2O and a molecular weight of 218.64 g/mol. Its IUPAC name is 2,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,5,7,9-pentaene-6-carbonyl chloride.

Molecular Properties

Compound Name2,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,5,7,9-pentaene-6-carbonyl chloride
PubChem CID57249324
Molecular FormulaC11H7ClN2O
Molecular Weight218.64 g/mol
Exact Mass218.02
IUPAC Name2,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,5,7,9-pentaene-6-carbonyl chloride
SMILESO=C(Cl)C1=CC2=CNC3=CC=CC(=C1)N23
InChIInChI=1S/C11H7ClN2O/c12-11(15)7-4-8-2-1-3-10-13-6-9(5-7)14(8)10/h1-6,13H
InChIKeyQFUQQVSXSJIOAA-UHFFFAOYSA-N
XLogP1.73
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.64
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,12-Diazatricyclo[6.3.1.04,12]dodeca-1(11),3,5,7,9-pentaene-6-carboxamide
CID 54091461
2,12-Diazatricyclo[6.3.1.04,12]dodeca-1(11),3,5,7,9-pentaene-6-carbonyl chloride;hydrochloride
CID 88311814

Frequently Asked Questions

What is the IUPAC name of 2,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,5,7,9-pentaene-6-carbonyl chloride?
The IUPAC name of 2,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,5,7,9-pentaene-6-carbonyl chloride (CID 57249324) is 2,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,5,7,9-pentaene-6-carbonyl chloride.
What is the SMILES notation for 2,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,5,7,9-pentaene-6-carbonyl chloride?
The canonical SMILES for 2,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,5,7,9-pentaene-6-carbonyl chloride is O=C(Cl)C1=CC2=CNC3=CC=CC(=C1)N23.
What is the InChIKey of 2,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,5,7,9-pentaene-6-carbonyl chloride?
The InChIKey is QFUQQVSXSJIOAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClN2O/c12-11(15)7-4-8-2-1-3-10-13-6-9(5-7)14(8)10/h1-6,13H.
What are the key properties of 2,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,5,7,9-pentaene-6-carbonyl chloride?
2,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,5,7,9-pentaene-6-carbonyl chloride has a molecular weight of 218.64 g/mol, XLogP of 1.73, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,5,7,9-pentaene-6-carbonyl chloride is sourced from PubChem (CID 57249324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).