3-[2-(4-bromophenoxy)ethyl]-7-nitroquinazolin-4-one

C16H12BrN3O4 — CID 3646772

IUPAC3-[2-(4-bromophenoxy)ethyl]-7-nitroquinazolin-4-one
SMILESO=c1c2ccc([N+](=O)[O-])cc2ncn1CCOc1ccc(Br)cc1
InChIInChI=1S/C16H12BrN3O4/c17-11-1-4-13(5-2-11)24-8-7-19-10-18-15-9-12(20(22)23)3-6-14(15)16(19)21/h1-6,9-10H,7-8H2
InChIKeyNAWXMYXTKSUYLS-UHFFFAOYSA-N
MW390.19 g/mol
LogP3.15
Rot. Bonds5

About 3-[2-(4-bromophenoxy)ethyl]-7-nitroquinazolin-4-one

3-[2-(4-bromophenoxy)ethyl]-7-nitroquinazolin-4-one (PubChem CID 3646772) has the molecular formula C16H12BrN3O4 and a molecular weight of 390.19 g/mol. Its IUPAC name is 3-[2-(4-bromophenoxy)ethyl]-7-nitroquinazolin-4-one.

Molecular Properties

Compound Name3-[2-(4-bromophenoxy)ethyl]-7-nitroquinazolin-4-one
PubChem CID3646772
Molecular FormulaC16H12BrN3O4
Molecular Weight390.19 g/mol
Exact Mass389.00
IUPAC Name3-[2-(4-bromophenoxy)ethyl]-7-nitroquinazolin-4-one
SMILESO=c1c2ccc([N+](=O)[O-])cc2ncn1CCOc1ccc(Br)cc1
InChIInChI=1S/C16H12BrN3O4/c17-11-1-4-13(5-2-11)24-8-7-19-10-18-15-9-12(20(22)23)3-6-14(15)16(19)21/h1-6,9-10H,7-8H2
InChIKeyNAWXMYXTKSUYLS-UHFFFAOYSA-N
XLogP3.15
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.19
LogP ≤ 53.15
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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Related Compounds

3-[2-(2,5-dimethylphenoxy)ethyl]-7-nitroquinazolin-4-one
CID 84602128
3-[2-(3-chlorophenoxy)ethyl]-6-nitroquinazolin-4-one
CID 51172578
2-[4-(7-nitro-4-oxoquinazolin-3-yl)butyl]isoindole-1,3-dione
CID 4843689
3-[3-(3-nitrophenoxy)propyl]quinazolin-4-one
CID 2995196
3-[(3-bromo-4-fluorophenyl)methyl]-7-nitroquinazolin-4-one
CID 55733371
3-[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-7-nitroquinazolin-4-one
CID 5038051
7-bromo-3-[2-(2-methylpropoxy)ethyl]quinazolin-4-one
CID 106455785
7-bromo-3-pent-4-enylquinazolin-4-one
CID 78992940
N-(tert-butylcarbamoyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 3527118
7-nitro-3-[(1-propyltetrazol-5-yl)methyl]quinazolin-4-one
CID 78812827
7-nitro-3-[(5-phenyl-1,3-oxazol-2-yl)methyl]quinazolin-4-one
CID 78789148
N-cyclopropyl-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 5131642

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-bromophenoxy)ethyl]-7-nitroquinazolin-4-one?
The IUPAC name of 3-[2-(4-bromophenoxy)ethyl]-7-nitroquinazolin-4-one (CID 3646772) is 3-[2-(4-bromophenoxy)ethyl]-7-nitroquinazolin-4-one.
What is the SMILES notation for 3-[2-(4-bromophenoxy)ethyl]-7-nitroquinazolin-4-one?
The canonical SMILES for 3-[2-(4-bromophenoxy)ethyl]-7-nitroquinazolin-4-one is O=c1c2ccc([N+](=O)[O-])cc2ncn1CCOc1ccc(Br)cc1.
What is the InChIKey of 3-[2-(4-bromophenoxy)ethyl]-7-nitroquinazolin-4-one?
The InChIKey is NAWXMYXTKSUYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN3O4/c17-11-1-4-13(5-2-11)24-8-7-19-10-18-15-9-12(20(22)23)3-6-14(15)16(19)21/h1-6,9-10H,7-8H2.
What are the key properties of 3-[2-(4-bromophenoxy)ethyl]-7-nitroquinazolin-4-one?
3-[2-(4-bromophenoxy)ethyl]-7-nitroquinazolin-4-one has a molecular weight of 390.19 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-bromophenoxy)ethyl]-7-nitroquinazolin-4-one is sourced from PubChem (CID 3646772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).