2-(3-fluoro-4-methoxy-5-nitrophenyl)-3H-quinazolin-4-one

C15H10FN3O4 — CID 168552902

IUPAC2-(3-fluoro-4-methoxy-5-nitrophenyl)-3H-quinazolin-4-one
SMILESCOc1c(F)cc(-c2nc3ccccc3c(=O)[nH]2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H10FN3O4/c1-23-13-10(16)6-8(7-12(13)19(21)22)14-17-11-5-3-2-4-9(11)15(20)18-14/h2-7H,1H3,(H,17,18,20)
InChIKeyALLUHGKVAKGONA-UHFFFAOYSA-N
MW315.26 g/mol
LogP2.65
Rot. Bonds3

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

2-(3-fluoro-4-methoxy-5-nitrophenyl)-3H-quinazolin-4-one (PubChem CID 168552902) has the molecular formula C15H10FN3O4 and a molecular weight of 315.26 g/mol. Its IUPAC name is 2-(3-fluoro-4-methoxy-5-nitrophenyl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-(3-fluoro-4-methoxy-5-nitrophenyl)-3H-quinazolin-4-one
PubChem CID168552902
Molecular FormulaC15H10FN3O4
Molecular Weight315.26 g/mol
Exact Mass315.07
IUPAC Name2-(3-fluoro-4-methoxy-5-nitrophenyl)-3H-quinazolin-4-one
SMILESCOc1c(F)cc(-c2nc3ccccc3c(=O)[nH]2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H10FN3O4/c1-23-13-10(16)6-8(7-12(13)19(21)22)14-17-11-5-3-2-4-9(11)15(20)18-14/h2-7H,1H3,(H,17,18,20)
InChIKeyALLUHGKVAKGONA-UHFFFAOYSA-N
XLogP2.65
TPSA98.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.26
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(3-fluoro-5-methoxyphenyl)-3H-quinazolin-4-one
CID 168550809
2-(2,4-difluoro-6-nitrophenyl)-3H-quinazolin-4-one
CID 168553326
2-(3-methoxyphenyl)-3H-quinazolin-4-one
CID 135486399
2-(3-chloro-4-ethoxy-5-fluorophenyl)-3H-quinazolin-4-one
CID 168552141
2-[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]-3H-quinazolin-4-one
CID 135472158
2-(2,6-difluoro-4-methoxyphenyl)-3H-quinazolin-4-one
CID 168550827
2-[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]-3H-quinazolin-4-one
CID 168552811
2-(4-methylsulfonyl-2-nitrophenyl)-3H-quinazolin-4-one
CID 168553037
2-[4-methoxy-3-[(5-methyl-2-nitrophenoxy)methyl]phenyl]-3H-quinazolin-4-one
CID 168551554
2-(3,5-dichlorophenyl)-3H-quinazolin-4-one
CID 168550718
2-(4-oxo-3H-quinazolin-2-yl)-3H-quinazolin-4-one
CID 135465251
2-(2-iodo-3-nitrophenyl)-3H-quinazolin-4-one
CID 168552944

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-4-methoxy-5-nitrophenyl)-3H-quinazolin-4-one?
The IUPAC name of 2-(3-fluoro-4-methoxy-5-nitrophenyl)-3H-quinazolin-4-one (CID 168552902) is 2-(3-fluoro-4-methoxy-5-nitrophenyl)-3H-quinazolin-4-one.
What is the SMILES notation for 2-(3-fluoro-4-methoxy-5-nitrophenyl)-3H-quinazolin-4-one?
The canonical SMILES for 2-(3-fluoro-4-methoxy-5-nitrophenyl)-3H-quinazolin-4-one is COc1c(F)cc(-c2nc3ccccc3c(=O)[nH]2)cc1[N+](=O)[O-].
What is the InChIKey of 2-(3-fluoro-4-methoxy-5-nitrophenyl)-3H-quinazolin-4-one?
The InChIKey is ALLUHGKVAKGONA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10FN3O4/c1-23-13-10(16)6-8(7-12(13)19(21)22)14-17-11-5-3-2-4-9(11)15(20)18-14/h2-7H,1H3,(H,17,18,20).
What are the key properties of 2-(3-fluoro-4-methoxy-5-nitrophenyl)-3H-quinazolin-4-one?
2-(3-fluoro-4-methoxy-5-nitrophenyl)-3H-quinazolin-4-one has a molecular weight of 315.26 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-methoxy-5-nitrophenyl)-3H-quinazolin-4-one is sourced from PubChem (CID 168552902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).