5-fluoro-2-(nitromethyl)-3H-quinazolin-4-one

C9H6FN3O3 — CID 137288291

IUPAC5-fluoro-2-(nitromethyl)-3H-quinazolin-4-one
SMILESO=c1[nH]c(C[N+](=O)[O-])nc2cccc(F)c12
InChIInChI=1S/C9H6FN3O3/c10-5-2-1-3-6-8(5)9(14)12-7(11-6)4-13(15)16/h1-3H,4H2,(H,11,12,14)
InChIKeyZVLALFJMRCTJSV-UHFFFAOYSA-N
MW223.16 g/mol
LogP0.84
Rot. Bonds2

About 5-fluoro-2-(nitromethyl)-3H-quinazolin-4-one

5-fluoro-2-(nitromethyl)-3H-quinazolin-4-one (PubChem CID 137288291) has the molecular formula C9H6FN3O3 and a molecular weight of 223.16 g/mol. Its IUPAC name is 5-fluoro-2-(nitromethyl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name5-fluoro-2-(nitromethyl)-3H-quinazolin-4-one
PubChem CID137288291
Molecular FormulaC9H6FN3O3
Molecular Weight223.16 g/mol
Exact Mass223.04
IUPAC Name5-fluoro-2-(nitromethyl)-3H-quinazolin-4-one
SMILESO=c1[nH]c(C[N+](=O)[O-])nc2cccc(F)c12
InChIInChI=1S/C9H6FN3O3/c10-5-2-1-3-6-8(5)9(14)12-7(11-6)4-13(15)16/h1-3H,4H2,(H,11,12,14)
InChIKeyZVLALFJMRCTJSV-UHFFFAOYSA-N
XLogP0.84
TPSA88.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.16
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-butyl-5-fluoro-3H-quinazolin-4-one
CID 137190136
5-fluoro-2-methyl-3H-quinazolin-4-one
CID 135438096
5-fluoro-2-(1-hydroxyethenyl)-3H-quinazolin-4-one
CID 143679562
2-[2-(2,2-difluoroethoxy)-4-pyridinyl]-5-fluoro-3H-quinazolin-4-one
CID 167774520
5-bromo-2-pentyl-3H-quinazolin-4-one
CID 150394937
3-(5-methyl-4-oxo-3H-quinazolin-2-yl)propanoic acid
CID 137289722
2-[(2-fluorophenyl)sulfanylmethyl]-3H-quinazolin-4-one
CID 135808810
6-[(3S)-4-[3-(5-fluoro-4-oxo-3H-quinazolin-2-yl)propanoyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 137289680
2-[(2-fluoro-6-methylanilino)methyl]-3H-quinazolin-4-one
CID 136952939
zinc;bis(1H-benzimidazol-2-ylmethanol);dinitrate;hydrate
CID 139071089
4,8-difluoro-3-methyl-2H-isoquinolin-1-one
CID 175981431
ethane;5-fluoro-2-[(7H-purin-6-ylamino)methyl]-3H-quinazolin-4-one;3-(trifluoromethyl)aniline
CID 144567196

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(nitromethyl)-3H-quinazolin-4-one?
The IUPAC name of 5-fluoro-2-(nitromethyl)-3H-quinazolin-4-one (CID 137288291) is 5-fluoro-2-(nitromethyl)-3H-quinazolin-4-one.
What is the SMILES notation for 5-fluoro-2-(nitromethyl)-3H-quinazolin-4-one?
The canonical SMILES for 5-fluoro-2-(nitromethyl)-3H-quinazolin-4-one is O=c1[nH]c(C[N+](=O)[O-])nc2cccc(F)c12.
What is the InChIKey of 5-fluoro-2-(nitromethyl)-3H-quinazolin-4-one?
The InChIKey is ZVLALFJMRCTJSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6FN3O3/c10-5-2-1-3-6-8(5)9(14)12-7(11-6)4-13(15)16/h1-3H,4H2,(H,11,12,14).
What are the key properties of 5-fluoro-2-(nitromethyl)-3H-quinazolin-4-one?
5-fluoro-2-(nitromethyl)-3H-quinazolin-4-one has a molecular weight of 223.16 g/mol, XLogP of 0.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(nitromethyl)-3H-quinazolin-4-one is sourced from PubChem (CID 137288291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).