6-chloro-3-(chloromethyl)-2H-quinazoline

C9H8Cl2N2 — CID 150999640

IUPAC6-chloro-3-(chloromethyl)-2H-quinazoline
SMILESClCN1C=c2cc(Cl)ccc2=NC1
InChIInChI=1S/C9H8Cl2N2/c10-5-13-4-7-3-8(11)1-2-9(7)12-6-13/h1-4H,5-6H2
InChIKeyLTVJYTAVBHPJLG-UHFFFAOYSA-N
MW215.08 g/mol
LogP1.17
Rot. Bonds1

About 6-chloro-3-(chloromethyl)-2H-quinazoline

6-chloro-3-(chloromethyl)-2H-quinazoline (PubChem CID 150999640) has the molecular formula C9H8Cl2N2 and a molecular weight of 215.08 g/mol. Its IUPAC name is 6-chloro-3-(chloromethyl)-2H-quinazoline.

Molecular Properties

Compound Name6-chloro-3-(chloromethyl)-2H-quinazoline
PubChem CID150999640
Molecular FormulaC9H8Cl2N2
Molecular Weight215.08 g/mol
Exact Mass214.01
IUPAC Name6-chloro-3-(chloromethyl)-2H-quinazoline
SMILESClCN1C=c2cc(Cl)ccc2=NC1
InChIInChI=1S/C9H8Cl2N2/c10-5-13-4-7-3-8(11)1-2-9(7)12-6-13/h1-4H,5-6H2
InChIKeyLTVJYTAVBHPJLG-UHFFFAOYSA-N
XLogP1.17
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.08
LogP ≤ 51.17
H-Bond Donors ≤ 50
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 6-chloro-3-(chloromethyl)-2H-quinazoline?
The IUPAC name of 6-chloro-3-(chloromethyl)-2H-quinazoline (CID 150999640) is 6-chloro-3-(chloromethyl)-2H-quinazoline.
What is the SMILES notation for 6-chloro-3-(chloromethyl)-2H-quinazoline?
The canonical SMILES for 6-chloro-3-(chloromethyl)-2H-quinazoline is ClCN1C=c2cc(Cl)ccc2=NC1.
What is the InChIKey of 6-chloro-3-(chloromethyl)-2H-quinazoline?
The InChIKey is LTVJYTAVBHPJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl2N2/c10-5-13-4-7-3-8(11)1-2-9(7)12-6-13/h1-4H,5-6H2.
What are the key properties of 6-chloro-3-(chloromethyl)-2H-quinazoline?
6-chloro-3-(chloromethyl)-2H-quinazoline has a molecular weight of 215.08 g/mol, XLogP of 1.17, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(chloromethyl)-2H-quinazoline is sourced from PubChem (CID 150999640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).