3-[2-(2,5-dimethylphenoxy)ethyl]-7-nitroquinazolin-4-one

C18H17N3O4 — CID 84602128

IUPAC3-[2-(2,5-dimethylphenoxy)ethyl]-7-nitroquinazolin-4-one
SMILESCc1ccc(C)c(OCCn2cnc3cc([N+](=O)[O-])ccc3c2=O)c1
InChIInChI=1S/C18H17N3O4/c1-12-3-4-13(2)17(9-12)25-8-7-20-11-19-16-10-14(21(23)24)5-6-15(16)18(20)22/h3-6,9-11H,7-8H2,1-2H3
InChIKeyXZFZTFARZZHUSX-UHFFFAOYSA-N
MW339.35 g/mol
LogP3.00
Rot. Bonds5

About 3-[2-(2,5-dimethylphenoxy)ethyl]-7-nitroquinazolin-4-one

3-[2-(2,5-dimethylphenoxy)ethyl]-7-nitroquinazolin-4-one (PubChem CID 84602128) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is 3-[2-(2,5-dimethylphenoxy)ethyl]-7-nitroquinazolin-4-one.

Molecular Properties

Compound Name3-[2-(2,5-dimethylphenoxy)ethyl]-7-nitroquinazolin-4-one
PubChem CID84602128
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Name3-[2-(2,5-dimethylphenoxy)ethyl]-7-nitroquinazolin-4-one
SMILESCc1ccc(C)c(OCCn2cnc3cc([N+](=O)[O-])ccc3c2=O)c1
InChIInChI=1S/C18H17N3O4/c1-12-3-4-13(2)17(9-12)25-8-7-20-11-19-16-10-14(21(23)24)5-6-15(16)18(20)22/h3-6,9-11H,7-8H2,1-2H3
InChIKeyXZFZTFARZZHUSX-UHFFFAOYSA-N
XLogP3.00
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 53.00
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-(4-bromophenoxy)ethyl]-7-nitroquinazolin-4-one
CID 3646772
3-[2-(2,4-dimethylphenoxy)ethyl]quinazolin-4-one
CID 973535
3-[(2,5-dimethylphenyl)methyl]-6-nitroquinazolin-4-one
CID 7694878
3-[4-(4-methyl-2-nitrophenoxy)butyl]quinazolin-4-one
CID 2922684
N-[(2,4-dimethylphenyl)carbamoyl]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 55308269
2-[4-(7-nitro-4-oxoquinazolin-3-yl)butyl]isoindole-1,3-dione
CID 4843689
N-(2,6-dimethylphenyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 84602357
3-(2-aminoethyl)-7-methylquinazolin-4-one
CID 117264406
3-(2-hydroxyethyl)-7-methylquinazolin-4-one
CID 117264165
3-[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl]-7-nitroquinazolin-4-one
CID 4638113
N-(2-methoxy-5-nitrophenyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 4034361
3-[2-(3-chlorophenoxy)ethyl]-6-nitroquinazolin-4-one
CID 51172578

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,5-dimethylphenoxy)ethyl]-7-nitroquinazolin-4-one?
The IUPAC name of 3-[2-(2,5-dimethylphenoxy)ethyl]-7-nitroquinazolin-4-one (CID 84602128) is 3-[2-(2,5-dimethylphenoxy)ethyl]-7-nitroquinazolin-4-one.
What is the SMILES notation for 3-[2-(2,5-dimethylphenoxy)ethyl]-7-nitroquinazolin-4-one?
The canonical SMILES for 3-[2-(2,5-dimethylphenoxy)ethyl]-7-nitroquinazolin-4-one is Cc1ccc(C)c(OCCn2cnc3cc([N+](=O)[O-])ccc3c2=O)c1.
What is the InChIKey of 3-[2-(2,5-dimethylphenoxy)ethyl]-7-nitroquinazolin-4-one?
The InChIKey is XZFZTFARZZHUSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-12-3-4-13(2)17(9-12)25-8-7-20-11-19-16-10-14(21(23)24)5-6-15(16)18(20)22/h3-6,9-11H,7-8H2,1-2H3.
What are the key properties of 3-[2-(2,5-dimethylphenoxy)ethyl]-7-nitroquinazolin-4-one?
3-[2-(2,5-dimethylphenoxy)ethyl]-7-nitroquinazolin-4-one has a molecular weight of 339.35 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,5-dimethylphenoxy)ethyl]-7-nitroquinazolin-4-one is sourced from PubChem (CID 84602128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).