3-[2-hydroxy-3-(3-nitrophenoxy)propyl]-6-methylquinazolin-4-one

C18H17N3O5 — CID 51119555

IUPAC3-[2-hydroxy-3-(3-nitrophenoxy)propyl]-6-methylquinazolin-4-one
SMILESCc1ccc2ncn(CC(O)COc3cccc([N+](=O)[O-])c3)c(=O)c2c1
InChIInChI=1S/C18H17N3O5/c1-12-5-6-17-16(7-12)18(23)20(11-19-17)9-14(22)10-26-15-4-2-3-13(8-15)21(24)25/h2-8,11,14,22H,9-10H2,1H3
InChIKeyLPXZAQSSGSIIBQ-UHFFFAOYSA-N
MW355.35 g/mol
LogP2.05
Rot. Bonds6

About 3-[2-hydroxy-3-(3-nitrophenoxy)propyl]-6-methylquinazolin-4-one

3-[2-hydroxy-3-(3-nitrophenoxy)propyl]-6-methylquinazolin-4-one (PubChem CID 51119555) has the molecular formula C18H17N3O5 and a molecular weight of 355.35 g/mol. Its IUPAC name is 3-[2-hydroxy-3-(3-nitrophenoxy)propyl]-6-methylquinazolin-4-one.

Molecular Properties

Compound Name3-[2-hydroxy-3-(3-nitrophenoxy)propyl]-6-methylquinazolin-4-one
PubChem CID51119555
Molecular FormulaC18H17N3O5
Molecular Weight355.35 g/mol
Exact Mass355.12
IUPAC Name3-[2-hydroxy-3-(3-nitrophenoxy)propyl]-6-methylquinazolin-4-one
SMILESCc1ccc2ncn(CC(O)COc3cccc([N+](=O)[O-])c3)c(=O)c2c1
InChIInChI=1S/C18H17N3O5/c1-12-5-6-17-16(7-12)18(23)20(11-19-17)9-14(22)10-26-15-4-2-3-13(8-15)21(24)25/h2-8,11,14,22H,9-10H2,1H3
InChIKeyLPXZAQSSGSIIBQ-UHFFFAOYSA-N
XLogP2.05
TPSA107.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-hydroxy-3-(3-nitrophenoxy)propyl]thieno[3,2-d]pyrimidin-4-one
CID 47021746
6-(4-fluorophenyl)-3-[2-hydroxy-3-(3-nitrophenoxy)propyl]thieno[3,2-d]pyrimidin-4-one
CID 47021750
3-[(2S)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-6-methylquinazolin-4-one
CID 52502459
3-[2-hydroxy-3-(methylamino)propyl]-6-nitroquinazolin-4-one
CID 43447809
6-bromo-3-(2-hydroxy-3-phenoxypropyl)quinazolin-4-one
CID 17463770
3-[(2S)-3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]-6-nitroquinazolin-4-one
CID 41176512
3-[(2S)-3-cyclopentyl-2-hydroxypropyl]-6-nitroquinazolin-4-one
CID 99792512
3-(2,2-dimethoxyethyl)-6-nitroquinazolin-4-one
CID 66222357
5-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one
CID 110884840
(2S)-1-(3-nitrophenoxy)-3-pyrazol-1-ylpropan-2-ol
CID 97327143
3-[3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]-6-methylquinazolin-4-one
CID 47053300
3-[3-(3-nitrophenoxy)propyl]quinazolin-4-one
CID 2995196

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-3-(3-nitrophenoxy)propyl]-6-methylquinazolin-4-one?
The IUPAC name of 3-[2-hydroxy-3-(3-nitrophenoxy)propyl]-6-methylquinazolin-4-one (CID 51119555) is 3-[2-hydroxy-3-(3-nitrophenoxy)propyl]-6-methylquinazolin-4-one.
What is the SMILES notation for 3-[2-hydroxy-3-(3-nitrophenoxy)propyl]-6-methylquinazolin-4-one?
The canonical SMILES for 3-[2-hydroxy-3-(3-nitrophenoxy)propyl]-6-methylquinazolin-4-one is Cc1ccc2ncn(CC(O)COc3cccc([N+](=O)[O-])c3)c(=O)c2c1.
What is the InChIKey of 3-[2-hydroxy-3-(3-nitrophenoxy)propyl]-6-methylquinazolin-4-one?
The InChIKey is LPXZAQSSGSIIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O5/c1-12-5-6-17-16(7-12)18(23)20(11-19-17)9-14(22)10-26-15-4-2-3-13(8-15)21(24)25/h2-8,11,14,22H,9-10H2,1H3.
What are the key properties of 3-[2-hydroxy-3-(3-nitrophenoxy)propyl]-6-methylquinazolin-4-one?
3-[2-hydroxy-3-(3-nitrophenoxy)propyl]-6-methylquinazolin-4-one has a molecular weight of 355.35 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxy-3-(3-nitrophenoxy)propyl]-6-methylquinazolin-4-one is sourced from PubChem (CID 51119555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).