5-(2-hydroxyethoxy)-6-nitro-3H-quinazolin-4-one

C10H9N3O5 — CID 139466196

IUPAC5-(2-hydroxyethoxy)-6-nitro-3H-quinazolin-4-one
SMILESO=c1[nH]cnc2ccc([N+](=O)[O-])c(OCCO)c12
InChIInChI=1S/C10H9N3O5/c14-3-4-18-9-7(13(16)17)2-1-6-8(9)10(15)12-5-11-6/h1-2,5,14H,3-4H2,(H,11,12,15)
InChIKeyNXMPMUMCCBAUJU-UHFFFAOYSA-N
MW251.20 g/mol
LogP0.20
Rot. Bonds4

About 5-(2-hydroxyethoxy)-6-nitro-3H-quinazolin-4-one

5-(2-hydroxyethoxy)-6-nitro-3H-quinazolin-4-one (PubChem CID 139466196) has the molecular formula C10H9N3O5 and a molecular weight of 251.20 g/mol. Its IUPAC name is 5-(2-hydroxyethoxy)-6-nitro-3H-quinazolin-4-one.

Molecular Properties

Compound Name5-(2-hydroxyethoxy)-6-nitro-3H-quinazolin-4-one
PubChem CID139466196
Molecular FormulaC10H9N3O5
Molecular Weight251.20 g/mol
Exact Mass251.05
IUPAC Name5-(2-hydroxyethoxy)-6-nitro-3H-quinazolin-4-one
SMILESO=c1[nH]cnc2ccc([N+](=O)[O-])c(OCCO)c12
InChIInChI=1S/C10H9N3O5/c14-3-4-18-9-7(13(16)17)2-1-6-8(9)10(15)12-5-11-6/h1-2,5,14H,3-4H2,(H,11,12,15)
InChIKeyNXMPMUMCCBAUJU-UHFFFAOYSA-N
XLogP0.20
TPSA118.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.20
LogP ≤ 50.20
H-Bond Donors ≤ 52
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

5-chloro-6-nitro-3H-quinazolin-4-one
CID 135813639
6-hydroxy-5-nitro-3H-quinazolin-4-one
CID 166169079
6-hydroxy-7-nitro-3H-quinazolin-4-one
CID 135616189
N-(6-nitro-4-oxo-3H-quinazolin-7-yl)acetamide
CID 135618491
7-[(2,2-difluoro-3-hydroxypropyl)amino]-6-nitro-3H-quinazolin-4-one
CID 136785570
1-(2-hydroxyethyl)-3-nitro-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135523803
5-fluoro-8-nitro-2H-isoquinolin-1-one
CID 82572142
5-chloro-4-(2-methyl-6-nitrophenoxy)-1H-pyrimidin-6-one
CID 114676542
8-nitro-5-pyrrol-1-yl-3H-quinazolin-4-one
CID 174637819
5-chloro-6-methyl-3H-quinazolin-4-one
CID 137274264
2H-pyrido[3,2-f]quinazolin-1-one
CID 135776062
5-amino-6-methyl-3H-quinazolin-4-one
CID 135703158

Frequently Asked Questions

What is the IUPAC name of 5-(2-hydroxyethoxy)-6-nitro-3H-quinazolin-4-one?
The IUPAC name of 5-(2-hydroxyethoxy)-6-nitro-3H-quinazolin-4-one (CID 139466196) is 5-(2-hydroxyethoxy)-6-nitro-3H-quinazolin-4-one.
What is the SMILES notation for 5-(2-hydroxyethoxy)-6-nitro-3H-quinazolin-4-one?
The canonical SMILES for 5-(2-hydroxyethoxy)-6-nitro-3H-quinazolin-4-one is O=c1[nH]cnc2ccc([N+](=O)[O-])c(OCCO)c12.
What is the InChIKey of 5-(2-hydroxyethoxy)-6-nitro-3H-quinazolin-4-one?
The InChIKey is NXMPMUMCCBAUJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O5/c14-3-4-18-9-7(13(16)17)2-1-6-8(9)10(15)12-5-11-6/h1-2,5,14H,3-4H2,(H,11,12,15).
What are the key properties of 5-(2-hydroxyethoxy)-6-nitro-3H-quinazolin-4-one?
5-(2-hydroxyethoxy)-6-nitro-3H-quinazolin-4-one has a molecular weight of 251.20 g/mol, XLogP of 0.20, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-hydroxyethoxy)-6-nitro-3H-quinazolin-4-one is sourced from PubChem (CID 139466196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).