7-bromo-4-chloro-1-methanimidoylquinazolin-2-imine

C9H6BrClN4 — CID 165380470

IUPAC7-bromo-4-chloro-1-methanimidoylquinazolin-2-imine
SMILES[H]/N=C/n1/c(=N/[H])nc(Cl)c2ccc(Br)cc21
InChIInChI=1S/C9H6BrClN4/c10-5-1-2-6-7(3-5)15(4-12)9(13)14-8(6)11/h1-4,12-13H/b12-4+,13-9+
InChIKeyBEIOUTOBOQILQS-VJWGLOJXSA-N
MW285.53 g/mol
LogP2.39
Rot. Bonds1

About 7-bromo-4-chloro-1-methanimidoylquinazolin-2-imine

7-bromo-4-chloro-1-methanimidoylquinazolin-2-imine (PubChem CID 165380470) has the molecular formula C9H6BrClN4 and a molecular weight of 285.53 g/mol. Its IUPAC name is 7-bromo-4-chloro-1-methanimidoylquinazolin-2-imine.

Molecular Properties

Compound Name7-bromo-4-chloro-1-methanimidoylquinazolin-2-imine
PubChem CID165380470
Molecular FormulaC9H6BrClN4
Molecular Weight285.53 g/mol
Exact Mass283.95
IUPAC Name7-bromo-4-chloro-1-methanimidoylquinazolin-2-imine
SMILES[H]/N=C/n1/c(=N/[H])nc(Cl)c2ccc(Br)cc21
InChIInChI=1S/C9H6BrClN4/c10-5-1-2-6-7(3-5)15(4-12)9(13)14-8(6)11/h1-4,12-13H/b12-4+,13-9+
InChIKeyBEIOUTOBOQILQS-VJWGLOJXSA-N
XLogP2.39
TPSA65.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.53
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-chloro-1-methanimidoylquinazolin-2-imine?
The IUPAC name of 7-bromo-4-chloro-1-methanimidoylquinazolin-2-imine (CID 165380470) is 7-bromo-4-chloro-1-methanimidoylquinazolin-2-imine.
What is the SMILES notation for 7-bromo-4-chloro-1-methanimidoylquinazolin-2-imine?
The canonical SMILES for 7-bromo-4-chloro-1-methanimidoylquinazolin-2-imine is [H]/N=C/n1/c(=N/[H])nc(Cl)c2ccc(Br)cc21.
What is the InChIKey of 7-bromo-4-chloro-1-methanimidoylquinazolin-2-imine?
The InChIKey is BEIOUTOBOQILQS-VJWGLOJXSA-N. The full InChI is InChI=1S/C9H6BrClN4/c10-5-1-2-6-7(3-5)15(4-12)9(13)14-8(6)11/h1-4,12-13H/b12-4+,13-9+.
What are the key properties of 7-bromo-4-chloro-1-methanimidoylquinazolin-2-imine?
7-bromo-4-chloro-1-methanimidoylquinazolin-2-imine has a molecular weight of 285.53 g/mol, XLogP of 2.39, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4-chloro-1-methanimidoylquinazolin-2-imine is sourced from PubChem (CID 165380470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).