4-bromo-2-cyclopropyl-6-methyl-8-nitroquinazoline

C12H10BrN3O2 — CID 106584267

IUPAC4-bromo-2-cyclopropyl-6-methyl-8-nitroquinazoline
SMILESCc1cc([N+](=O)[O-])c2nc(C3CC3)nc(Br)c2c1
InChIInChI=1S/C12H10BrN3O2/c1-6-4-8-10(9(5-6)16(17)18)14-12(7-2-3-7)15-11(8)13/h4-5,7H,2-3H2,1H3
InChIKeyYIQZPBANHWMSGI-UHFFFAOYSA-N
MW308.13 g/mol
LogP3.49
Rot. Bonds2

About 4-bromo-2-cyclopropyl-6-methyl-8-nitroquinazoline

4-bromo-2-cyclopropyl-6-methyl-8-nitroquinazoline (PubChem CID 106584267) has the molecular formula C12H10BrN3O2 and a molecular weight of 308.13 g/mol. Its IUPAC name is 4-bromo-2-cyclopropyl-6-methyl-8-nitroquinazoline.

Molecular Properties

Compound Name4-bromo-2-cyclopropyl-6-methyl-8-nitroquinazoline
PubChem CID106584267
Molecular FormulaC12H10BrN3O2
Molecular Weight308.13 g/mol
Exact Mass307.00
IUPAC Name4-bromo-2-cyclopropyl-6-methyl-8-nitroquinazoline
SMILESCc1cc([N+](=O)[O-])c2nc(C3CC3)nc(Br)c2c1
InChIInChI=1S/C12H10BrN3O2/c1-6-4-8-10(9(5-6)16(17)18)14-12(7-2-3-7)15-11(8)13/h4-5,7H,2-3H2,1H3
InChIKeyYIQZPBANHWMSGI-UHFFFAOYSA-N
XLogP3.49
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.13
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-bromo-2-cyclopropyl-6-methyl-8-nitroquinazoline?
The IUPAC name of 4-bromo-2-cyclopropyl-6-methyl-8-nitroquinazoline (CID 106584267) is 4-bromo-2-cyclopropyl-6-methyl-8-nitroquinazoline.
What is the SMILES notation for 4-bromo-2-cyclopropyl-6-methyl-8-nitroquinazoline?
The canonical SMILES for 4-bromo-2-cyclopropyl-6-methyl-8-nitroquinazoline is Cc1cc([N+](=O)[O-])c2nc(C3CC3)nc(Br)c2c1.
What is the InChIKey of 4-bromo-2-cyclopropyl-6-methyl-8-nitroquinazoline?
The InChIKey is YIQZPBANHWMSGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3O2/c1-6-4-8-10(9(5-6)16(17)18)14-12(7-2-3-7)15-11(8)13/h4-5,7H,2-3H2,1H3.
What are the key properties of 4-bromo-2-cyclopropyl-6-methyl-8-nitroquinazoline?
4-bromo-2-cyclopropyl-6-methyl-8-nitroquinazoline has a molecular weight of 308.13 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-cyclopropyl-6-methyl-8-nitroquinazoline is sourced from PubChem (CID 106584267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).