1-(2-ethoxyethyl)-6-nitro-4-phenylquinazolin-2-one

C18H17N3O4 — CID 13189074

IUPAC1-(2-ethoxyethyl)-6-nitro-4-phenylquinazolin-2-one
SMILESCCOCCn1c(=O)nc(-c2ccccc2)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C18H17N3O4/c1-2-25-11-10-20-16-9-8-14(21(23)24)12-15(16)17(19-18(20)22)13-6-4-3-5-7-13/h3-9,12H,2,10-11H2,1H3
InChIKeyZLUDRXRHDQZAKL-UHFFFAOYSA-N
MW339.35 g/mol
LogP3.01
Rot. Bonds6

About 1-(2-ethoxyethyl)-6-nitro-4-phenylquinazolin-2-one

1-(2-ethoxyethyl)-6-nitro-4-phenylquinazolin-2-one (PubChem CID 13189074) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is 1-(2-ethoxyethyl)-6-nitro-4-phenylquinazolin-2-one.

Molecular Properties

Compound Name1-(2-ethoxyethyl)-6-nitro-4-phenylquinazolin-2-one
PubChem CID13189074
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Name1-(2-ethoxyethyl)-6-nitro-4-phenylquinazolin-2-one
SMILESCCOCCn1c(=O)nc(-c2ccccc2)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C18H17N3O4/c1-2-25-11-10-20-16-9-8-14(21(23)24)12-15(16)17(19-18(20)22)13-6-4-3-5-7-13/h3-9,12H,2,10-11H2,1H3
InChIKeyZLUDRXRHDQZAKL-UHFFFAOYSA-N
XLogP3.01
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 1-(2-ethoxyethyl)-6-nitro-4-phenylquinazolin-2-one?
The IUPAC name of 1-(2-ethoxyethyl)-6-nitro-4-phenylquinazolin-2-one (CID 13189074) is 1-(2-ethoxyethyl)-6-nitro-4-phenylquinazolin-2-one.
What is the SMILES notation for 1-(2-ethoxyethyl)-6-nitro-4-phenylquinazolin-2-one?
The canonical SMILES for 1-(2-ethoxyethyl)-6-nitro-4-phenylquinazolin-2-one is CCOCCn1c(=O)nc(-c2ccccc2)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 1-(2-ethoxyethyl)-6-nitro-4-phenylquinazolin-2-one?
The InChIKey is ZLUDRXRHDQZAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-2-25-11-10-20-16-9-8-14(21(23)24)12-15(16)17(19-18(20)22)13-6-4-3-5-7-13/h3-9,12H,2,10-11H2,1H3.
What are the key properties of 1-(2-ethoxyethyl)-6-nitro-4-phenylquinazolin-2-one?
1-(2-ethoxyethyl)-6-nitro-4-phenylquinazolin-2-one has a molecular weight of 339.35 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyethyl)-6-nitro-4-phenylquinazolin-2-one is sourced from PubChem (CID 13189074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).