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

C17H15N3O4 — CID 2083080

IUPAC3-[2-(2-methylphenoxy)ethyl]-7-nitroquinazolin-4-one
SMILESCc1ccccc1OCCn1cnc2cc([N+](=O)[O-])ccc2c1=O
InChIInChI=1S/C17H15N3O4/c1-12-4-2-3-5-16(12)24-9-8-19-11-18-15-10-13(20(22)23)6-7-14(15)17(19)21/h2-7,10-11H,8-9H2,1H3
InChIKeyKIBPYJLTSXEYRP-UHFFFAOYSA-N
MW325.32 g/mol
LogP2.69
Rot. Bonds5

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

3-[2-(2-methylphenoxy)ethyl]-7-nitroquinazolin-4-one (PubChem CID 2083080) has the molecular formula C17H15N3O4 and a molecular weight of 325.32 g/mol. Its IUPAC name is 3-[2-(2-methylphenoxy)ethyl]-7-nitroquinazolin-4-one.

Molecular Properties

Compound Name3-[2-(2-methylphenoxy)ethyl]-7-nitroquinazolin-4-one
PubChem CID2083080
Molecular FormulaC17H15N3O4
Molecular Weight325.32 g/mol
Exact Mass325.11
IUPAC Name3-[2-(2-methylphenoxy)ethyl]-7-nitroquinazolin-4-one
SMILESCc1ccccc1OCCn1cnc2cc([N+](=O)[O-])ccc2c1=O
InChIInChI=1S/C17H15N3O4/c1-12-4-2-3-5-16(12)24-9-8-19-11-18-15-10-13(20(22)23)6-7-14(15)17(19)21/h2-7,10-11H,8-9H2,1H3
InChIKeyKIBPYJLTSXEYRP-UHFFFAOYSA-N
XLogP2.69
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 52.69
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 3-[2-(2-methylphenoxy)ethyl]-7-nitroquinazolin-4-one?
The IUPAC name of 3-[2-(2-methylphenoxy)ethyl]-7-nitroquinazolin-4-one (CID 2083080) is 3-[2-(2-methylphenoxy)ethyl]-7-nitroquinazolin-4-one.
What is the SMILES notation for 3-[2-(2-methylphenoxy)ethyl]-7-nitroquinazolin-4-one?
The canonical SMILES for 3-[2-(2-methylphenoxy)ethyl]-7-nitroquinazolin-4-one is Cc1ccccc1OCCn1cnc2cc([N+](=O)[O-])ccc2c1=O.
What is the InChIKey of 3-[2-(2-methylphenoxy)ethyl]-7-nitroquinazolin-4-one?
The InChIKey is KIBPYJLTSXEYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4/c1-12-4-2-3-5-16(12)24-9-8-19-11-18-15-10-13(20(22)23)6-7-14(15)17(19)21/h2-7,10-11H,8-9H2,1H3.
What are the key properties of 3-[2-(2-methylphenoxy)ethyl]-7-nitroquinazolin-4-one?
3-[2-(2-methylphenoxy)ethyl]-7-nitroquinazolin-4-one has a molecular weight of 325.32 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methylphenoxy)ethyl]-7-nitroquinazolin-4-one is sourced from PubChem (CID 2083080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).