4,7-dichloro-2-(1-methyl-5-nitroimidazol-2-yl)quinazoline

C12H7Cl2N5O2 — CID 71392924

IUPAC4,7-dichloro-2-(1-methyl-5-nitroimidazol-2-yl)quinazoline
SMILESCn1c([N+](=O)[O-])cnc1-c1nc(Cl)c2ccc(Cl)cc2n1
InChIInChI=1S/C12H7Cl2N5O2/c1-18-9(19(20)21)5-15-12(18)11-16-8-4-6(13)2-3-7(8)10(14)17-11/h2-5H,1H3
InChIKeyIBBCGIMHAVKVQZ-UHFFFAOYSA-N
MW324.13 g/mol
LogP3.25
Rot. Bonds2

About 4,7-dichloro-2-(1-methyl-5-nitroimidazol-2-yl)quinazoline

4,7-dichloro-2-(1-methyl-5-nitroimidazol-2-yl)quinazoline (PubChem CID 71392924) has the molecular formula C12H7Cl2N5O2 and a molecular weight of 324.13 g/mol. Its IUPAC name is 4,7-dichloro-2-(1-methyl-5-nitroimidazol-2-yl)quinazoline.

Molecular Properties

Compound Name4,7-dichloro-2-(1-methyl-5-nitroimidazol-2-yl)quinazoline
PubChem CID71392924
Molecular FormulaC12H7Cl2N5O2
Molecular Weight324.13 g/mol
Exact Mass323.00
IUPAC Name4,7-dichloro-2-(1-methyl-5-nitroimidazol-2-yl)quinazoline
SMILESCn1c([N+](=O)[O-])cnc1-c1nc(Cl)c2ccc(Cl)cc2n1
InChIInChI=1S/C12H7Cl2N5O2/c1-18-9(19(20)21)5-15-12(18)11-16-8-4-6(13)2-3-7(8)10(14)17-11/h2-5H,1H3
InChIKeyIBBCGIMHAVKVQZ-UHFFFAOYSA-N
XLogP3.25
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.13
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,7-dichloro-2-(1-methyl-5-nitroimidazol-2-yl)quinazoline?
The IUPAC name of 4,7-dichloro-2-(1-methyl-5-nitroimidazol-2-yl)quinazoline (CID 71392924) is 4,7-dichloro-2-(1-methyl-5-nitroimidazol-2-yl)quinazoline.
What is the SMILES notation for 4,7-dichloro-2-(1-methyl-5-nitroimidazol-2-yl)quinazoline?
The canonical SMILES for 4,7-dichloro-2-(1-methyl-5-nitroimidazol-2-yl)quinazoline is Cn1c([N+](=O)[O-])cnc1-c1nc(Cl)c2ccc(Cl)cc2n1.
What is the InChIKey of 4,7-dichloro-2-(1-methyl-5-nitroimidazol-2-yl)quinazoline?
The InChIKey is IBBCGIMHAVKVQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Cl2N5O2/c1-18-9(19(20)21)5-15-12(18)11-16-8-4-6(13)2-3-7(8)10(14)17-11/h2-5H,1H3.
What are the key properties of 4,7-dichloro-2-(1-methyl-5-nitroimidazol-2-yl)quinazoline?
4,7-dichloro-2-(1-methyl-5-nitroimidazol-2-yl)quinazoline has a molecular weight of 324.13 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dichloro-2-(1-methyl-5-nitroimidazol-2-yl)quinazoline is sourced from PubChem (CID 71392924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).