N-ethyl-5,6-didehydro-4a,8a-dihydro-3H-quinazolin-4-imine

C10H11N3 — CID 137119418

IUPACN-ethyl-5,6-didehydro-4a,8a-dihydro-3H-quinazolin-4-imine
SMILESCC/N=C1\NC=NC2C=CC#CC12
InChIInChI=1S/C10H11N3/c1-2-11-10-8-5-3-4-6-9(8)12-7-13-10/h4,6-9H,2H2,1H3,(H,11,12,13)
InChIKeyTWZPVROVEUQKJM-UHFFFAOYSA-N
MW173.22 g/mol
LogP0.59
Rot. Bonds1

About N-ethyl-5,6-didehydro-4a,8a-dihydro-3H-quinazolin-4-imine

N-ethyl-5,6-didehydro-4a,8a-dihydro-3H-quinazolin-4-imine (PubChem CID 137119418) has the molecular formula C10H11N3 and a molecular weight of 173.22 g/mol. Its IUPAC name is N-ethyl-5,6-didehydro-4a,8a-dihydro-3H-quinazolin-4-imine.

Molecular Properties

Compound NameN-ethyl-5,6-didehydro-4a,8a-dihydro-3H-quinazolin-4-imine
PubChem CID137119418
Molecular FormulaC10H11N3
Molecular Weight173.22 g/mol
Exact Mass173.10
IUPAC NameN-ethyl-5,6-didehydro-4a,8a-dihydro-3H-quinazolin-4-imine
SMILESCC/N=C1\NC=NC2C=CC#CC12
InChIInChI=1S/C10H11N3/c1-2-11-10-8-5-3-4-6-9(8)12-7-13-10/h4,6-9H,2H2,1H3,(H,11,12,13)
InChIKeyTWZPVROVEUQKJM-UHFFFAOYSA-N
XLogP0.59
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.22
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-5,6-didehydro-4a,8a-dihydro-3H-quinazolin-4-imine?
The IUPAC name of N-ethyl-5,6-didehydro-4a,8a-dihydro-3H-quinazolin-4-imine (CID 137119418) is N-ethyl-5,6-didehydro-4a,8a-dihydro-3H-quinazolin-4-imine.
What is the SMILES notation for N-ethyl-5,6-didehydro-4a,8a-dihydro-3H-quinazolin-4-imine?
The canonical SMILES for N-ethyl-5,6-didehydro-4a,8a-dihydro-3H-quinazolin-4-imine is CC/N=C1\NC=NC2C=CC#CC12.
What is the InChIKey of N-ethyl-5,6-didehydro-4a,8a-dihydro-3H-quinazolin-4-imine?
The InChIKey is TWZPVROVEUQKJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3/c1-2-11-10-8-5-3-4-6-9(8)12-7-13-10/h4,6-9H,2H2,1H3,(H,11,12,13).
What are the key properties of N-ethyl-5,6-didehydro-4a,8a-dihydro-3H-quinazolin-4-imine?
N-ethyl-5,6-didehydro-4a,8a-dihydro-3H-quinazolin-4-imine has a molecular weight of 173.22 g/mol, XLogP of 0.59, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5,6-didehydro-4a,8a-dihydro-3H-quinazolin-4-imine is sourced from PubChem (CID 137119418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).