3-(2-hydroxyethyl)-2-[2-(4-nitrophenyl)ethenyl]quinazolin-4-one

C18H15N3O4 — CID 3140396

IUPAC3-(2-hydroxyethyl)-2-[2-(4-nitrophenyl)ethenyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(C=Cc2ccc([N+](=O)[O-])cc2)n1CCO
InChIInChI=1S/C18H15N3O4/c22-12-11-20-17(19-16-4-2-1-3-15(16)18(20)23)10-7-13-5-8-14(9-6-13)21(24)25/h1-10,22H,11-12H2
InChIKeyVGTLDOKEXWBADI-UHFFFAOYSA-N
MW337.34 g/mol
LogP2.47
Rot. Bonds5

About 3-(2-hydroxyethyl)-2-[2-(4-nitrophenyl)ethenyl]quinazolin-4-one

3-(2-hydroxyethyl)-2-[2-(4-nitrophenyl)ethenyl]quinazolin-4-one (PubChem CID 3140396) has the molecular formula C18H15N3O4 and a molecular weight of 337.34 g/mol. Its IUPAC name is 3-(2-hydroxyethyl)-2-[2-(4-nitrophenyl)ethenyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(2-hydroxyethyl)-2-[2-(4-nitrophenyl)ethenyl]quinazolin-4-one
PubChem CID3140396
Molecular FormulaC18H15N3O4
Molecular Weight337.34 g/mol
Exact Mass337.11
IUPAC Name3-(2-hydroxyethyl)-2-[2-(4-nitrophenyl)ethenyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(C=Cc2ccc([N+](=O)[O-])cc2)n1CCO
InChIInChI=1S/C18H15N3O4/c22-12-11-20-17(19-16-4-2-1-3-15(16)18(20)23)10-7-13-5-8-14(9-6-13)21(24)25/h1-10,22H,11-12H2
InChIKeyVGTLDOKEXWBADI-UHFFFAOYSA-N
XLogP2.47
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 52.47
H-Bond Donors ≤ 51
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-hydroxyethyl)-2-(2-phenylethenyl)quinazolin-4-one
CID 71374590
3-(2-fluorophenyl)-2-[2-(4-nitrophenyl)ethenyl]quinazolin-4-one
CID 15994969
3-ethyl-2-[2-(3-nitrophenyl)ethenyl]quinazolin-4-one
CID 629407
2-[2-(4-bromophenyl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one
CID 2829077
2-(2-phenylethenyl)-3-(2-phenylethyl)quinazolin-4-one
CID 2940266
2-[2-(3,4-dihydroxyphenyl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one
CID 3628212
3-methyl-2-[(E)-2-(3-nitrophenyl)ethenyl]quinazolin-4-one
CID 5378684
2-[2-(2-hydroxyphenyl)ethenyl]-3-(3-hydroxypropyl)quinazolin-4-one
CID 2893509
3-[(Z)-(2-fluorophenyl)methylideneamino]-2-[(Z)-2-(4-nitrophenyl)ethenyl]quinazolin-4-one
CID 92961782
2-[(E)-2-naphthalen-1-ylethenyl]-3-(4-nitrophenyl)quinazolin-4-one
CID 5366941
2-[2-(4-chlorophenyl)ethenyl]-3-[(4-chlorophenyl)methyl]quinazolin-4-one
CID 71833929
2-[(E)-2-(4-nitrophenyl)ethenyl]-3H-quinazolin-4-one
CID 135446762

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyethyl)-2-[2-(4-nitrophenyl)ethenyl]quinazolin-4-one?
The IUPAC name of 3-(2-hydroxyethyl)-2-[2-(4-nitrophenyl)ethenyl]quinazolin-4-one (CID 3140396) is 3-(2-hydroxyethyl)-2-[2-(4-nitrophenyl)ethenyl]quinazolin-4-one.
What is the SMILES notation for 3-(2-hydroxyethyl)-2-[2-(4-nitrophenyl)ethenyl]quinazolin-4-one?
The canonical SMILES for 3-(2-hydroxyethyl)-2-[2-(4-nitrophenyl)ethenyl]quinazolin-4-one is O=c1c2ccccc2nc(C=Cc2ccc([N+](=O)[O-])cc2)n1CCO.
What is the InChIKey of 3-(2-hydroxyethyl)-2-[2-(4-nitrophenyl)ethenyl]quinazolin-4-one?
The InChIKey is VGTLDOKEXWBADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O4/c22-12-11-20-17(19-16-4-2-1-3-15(16)18(20)23)10-7-13-5-8-14(9-6-13)21(24)25/h1-10,22H,11-12H2.
What are the key properties of 3-(2-hydroxyethyl)-2-[2-(4-nitrophenyl)ethenyl]quinazolin-4-one?
3-(2-hydroxyethyl)-2-[2-(4-nitrophenyl)ethenyl]quinazolin-4-one has a molecular weight of 337.34 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyethyl)-2-[2-(4-nitrophenyl)ethenyl]quinazolin-4-one is sourced from PubChem (CID 3140396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).