6-bromo-N-(3-nitrophenyl)quinazolin-4-amine

C14H9BrN4O2 — CID 710699

IUPAC6-bromo-N-(3-nitrophenyl)quinazolin-4-amine
SMILESO=[N+]([O-])c1cccc(Nc2ncnc3ccc(Br)cc23)c1
InChIInChI=1S/C14H9BrN4O2/c15-9-4-5-13-12(6-9)14(17-8-16-13)18-10-2-1-3-11(7-10)19(20)21/h1-8H,(H,16,17,18)
InChIKeyZDVOSWDXTULZMF-UHFFFAOYSA-N
MW345.16 g/mol
LogP4.04
Rot. Bonds3

About 6-bromo-N-(3-nitrophenyl)quinazolin-4-amine

6-bromo-N-(3-nitrophenyl)quinazolin-4-amine (PubChem CID 710699) has the molecular formula C14H9BrN4O2 and a molecular weight of 345.16 g/mol. Its IUPAC name is 6-bromo-N-(3-nitrophenyl)quinazolin-4-amine.

Molecular Properties

Compound Name6-bromo-N-(3-nitrophenyl)quinazolin-4-amine
PubChem CID710699
Molecular FormulaC14H9BrN4O2
Molecular Weight345.16 g/mol
Exact Mass343.99
IUPAC Name6-bromo-N-(3-nitrophenyl)quinazolin-4-amine
SMILESO=[N+]([O-])c1cccc(Nc2ncnc3ccc(Br)cc23)c1
InChIInChI=1S/C14H9BrN4O2/c15-9-4-5-13-12(6-9)14(17-8-16-13)18-10-2-1-3-11(7-10)19(20)21/h1-8H,(H,16,17,18)
InChIKeyZDVOSWDXTULZMF-UHFFFAOYSA-N
XLogP4.04
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.16
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 6-bromo-N-(3-nitrophenyl)quinazolin-4-amine?
The IUPAC name of 6-bromo-N-(3-nitrophenyl)quinazolin-4-amine (CID 710699) is 6-bromo-N-(3-nitrophenyl)quinazolin-4-amine.
What is the SMILES notation for 6-bromo-N-(3-nitrophenyl)quinazolin-4-amine?
The canonical SMILES for 6-bromo-N-(3-nitrophenyl)quinazolin-4-amine is O=[N+]([O-])c1cccc(Nc2ncnc3ccc(Br)cc23)c1.
What is the InChIKey of 6-bromo-N-(3-nitrophenyl)quinazolin-4-amine?
The InChIKey is ZDVOSWDXTULZMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrN4O2/c15-9-4-5-13-12(6-9)14(17-8-16-13)18-10-2-1-3-11(7-10)19(20)21/h1-8H,(H,16,17,18).
What are the key properties of 6-bromo-N-(3-nitrophenyl)quinazolin-4-amine?
6-bromo-N-(3-nitrophenyl)quinazolin-4-amine has a molecular weight of 345.16 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-(3-nitrophenyl)quinazolin-4-amine is sourced from PubChem (CID 710699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).