4-chloro-1,2,3,4-tetrahydroquinazoline

C8H9ClN2 — CID 22143447

IUPAC4-chloro-1,2,3,4-tetrahydroquinazoline
SMILESClC1NCNc2ccccc21
InChIInChI=1S/C8H9ClN2/c9-8-6-3-1-2-4-7(6)10-5-11-8/h1-4,8,10-11H,5H2
InChIKeyHMNZJSPRBWSKJG-UHFFFAOYSA-N
MW168.63 g/mol
LogP1.90
Rot. Bonds

About 4-chloro-1,2,3,4-tetrahydroquinazoline

4-chloro-1,2,3,4-tetrahydroquinazoline (PubChem CID 22143447) has the molecular formula C8H9ClN2 and a molecular weight of 168.63 g/mol. Its IUPAC name is 4-chloro-1,2,3,4-tetrahydroquinazoline.

Molecular Properties

Compound Name4-chloro-1,2,3,4-tetrahydroquinazoline
PubChem CID22143447
Molecular FormulaC8H9ClN2
Molecular Weight168.63 g/mol
Exact Mass168.05
IUPAC Name4-chloro-1,2,3,4-tetrahydroquinazoline
SMILESClC1NCNc2ccccc21
InChIInChI=1S/C8H9ClN2/c9-8-6-3-1-2-4-7(6)10-5-11-8/h1-4,8,10-11H,5H2
InChIKeyHMNZJSPRBWSKJG-UHFFFAOYSA-N
XLogP1.90
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.63
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1,2,3,4-tetrahydroquinazoline?
The IUPAC name of 4-chloro-1,2,3,4-tetrahydroquinazoline (CID 22143447) is 4-chloro-1,2,3,4-tetrahydroquinazoline.
What is the SMILES notation for 4-chloro-1,2,3,4-tetrahydroquinazoline?
The canonical SMILES for 4-chloro-1,2,3,4-tetrahydroquinazoline is ClC1NCNc2ccccc21.
What is the InChIKey of 4-chloro-1,2,3,4-tetrahydroquinazoline?
The InChIKey is HMNZJSPRBWSKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2/c9-8-6-3-1-2-4-7(6)10-5-11-8/h1-4,8,10-11H,5H2.
What are the key properties of 4-chloro-1,2,3,4-tetrahydroquinazoline?
4-chloro-1,2,3,4-tetrahydroquinazoline has a molecular weight of 168.63 g/mol, XLogP of 1.90, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1,2,3,4-tetrahydroquinazoline is sourced from PubChem (CID 22143447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).