6-(1,3-dichloropropan-2-yl)-3-oxa-6-azabicyclo[3.1.0]hexa-1,4-diene

C7H7Cl2NO — CID 167057504

IUPAC6-(1,3-dichloropropan-2-yl)-3-oxa-6-azabicyclo[3.1.0]hexa-1,4-diene
SMILESClCC(CCl)N1c2cocc21
InChIInChI=1S/C7H7Cl2NO/c8-1-5(2-9)10-6-3-11-4-7(6)10/h3-5H,1-2H2
InChIKeyYGHQFHRRBLOUDW-UHFFFAOYSA-N
MW192.04 g/mol
LogP2.58
Rot. Bonds3

About 6-(1,3-dichloropropan-2-yl)-3-oxa-6-azabicyclo[3.1.0]hexa-1,4-diene

6-(1,3-dichloropropan-2-yl)-3-oxa-6-azabicyclo[3.1.0]hexa-1,4-diene (PubChem CID 167057504) has the molecular formula C7H7Cl2NO and a molecular weight of 192.04 g/mol. Its IUPAC name is 6-(1,3-dichloropropan-2-yl)-3-oxa-6-azabicyclo[3.1.0]hexa-1,4-diene.

Molecular Properties

Compound Name6-(1,3-dichloropropan-2-yl)-3-oxa-6-azabicyclo[3.1.0]hexa-1,4-diene
PubChem CID167057504
Molecular FormulaC7H7Cl2NO
Molecular Weight192.04 g/mol
Exact Mass190.99
IUPAC Name6-(1,3-dichloropropan-2-yl)-3-oxa-6-azabicyclo[3.1.0]hexa-1,4-diene
SMILESClCC(CCl)N1c2cocc21
InChIInChI=1S/C7H7Cl2NO/c8-1-5(2-9)10-6-3-11-4-7(6)10/h3-5H,1-2H2
InChIKeyYGHQFHRRBLOUDW-UHFFFAOYSA-N
XLogP2.58
TPSA16.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.04
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

6-Tert-butyl-3-oxa-6-azabicyclo[3.1.0]hexa-1,4-diene
CID 146426768
2-(3-Oxa-6-azabicyclo[3.1.0]hexa-1,4-dien-6-yl)propane-1,3-diol
CID 167057508
6-Methyl-3-oxa-6-azabicyclo[3.1.0]hexa-1,4-diene
CID 173756937

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-dichloropropan-2-yl)-3-oxa-6-azabicyclo[3.1.0]hexa-1,4-diene?
The IUPAC name of 6-(1,3-dichloropropan-2-yl)-3-oxa-6-azabicyclo[3.1.0]hexa-1,4-diene (CID 167057504) is 6-(1,3-dichloropropan-2-yl)-3-oxa-6-azabicyclo[3.1.0]hexa-1,4-diene.
What is the SMILES notation for 6-(1,3-dichloropropan-2-yl)-3-oxa-6-azabicyclo[3.1.0]hexa-1,4-diene?
The canonical SMILES for 6-(1,3-dichloropropan-2-yl)-3-oxa-6-azabicyclo[3.1.0]hexa-1,4-diene is ClCC(CCl)N1c2cocc21.
What is the InChIKey of 6-(1,3-dichloropropan-2-yl)-3-oxa-6-azabicyclo[3.1.0]hexa-1,4-diene?
The InChIKey is YGHQFHRRBLOUDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7Cl2NO/c8-1-5(2-9)10-6-3-11-4-7(6)10/h3-5H,1-2H2.
What are the key properties of 6-(1,3-dichloropropan-2-yl)-3-oxa-6-azabicyclo[3.1.0]hexa-1,4-diene?
6-(1,3-dichloropropan-2-yl)-3-oxa-6-azabicyclo[3.1.0]hexa-1,4-diene has a molecular weight of 192.04 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-dichloropropan-2-yl)-3-oxa-6-azabicyclo[3.1.0]hexa-1,4-diene is sourced from PubChem (CID 167057504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).