3-[(3-fluorophenyl)methyl]-2-methyl-6-nitroquinazolin-4-one

C16H12FN3O3 — CID 1174026

IUPAC3-[(3-fluorophenyl)methyl]-2-methyl-6-nitroquinazolin-4-one
SMILESCc1nc2ccc([N+](=O)[O-])cc2c(=O)n1Cc1cccc(F)c1
InChIInChI=1S/C16H12FN3O3/c1-10-18-15-6-5-13(20(22)23)8-14(15)16(21)19(10)9-11-3-2-4-12(17)7-11/h2-8H,9H2,1H3
InChIKeyLYILATXKILGDTP-UHFFFAOYSA-N
MW313.29 g/mol
LogP2.80
Rot. Bonds3

About 3-[(3-fluorophenyl)methyl]-2-methyl-6-nitroquinazolin-4-one

3-[(3-fluorophenyl)methyl]-2-methyl-6-nitroquinazolin-4-one (PubChem CID 1174026) has the molecular formula C16H12FN3O3 and a molecular weight of 313.29 g/mol. Its IUPAC name is 3-[(3-fluorophenyl)methyl]-2-methyl-6-nitroquinazolin-4-one.

Molecular Properties

Compound Name3-[(3-fluorophenyl)methyl]-2-methyl-6-nitroquinazolin-4-one
PubChem CID1174026
Molecular FormulaC16H12FN3O3
Molecular Weight313.29 g/mol
Exact Mass313.09
IUPAC Name3-[(3-fluorophenyl)methyl]-2-methyl-6-nitroquinazolin-4-one
SMILESCc1nc2ccc([N+](=O)[O-])cc2c(=O)n1Cc1cccc(F)c1
InChIInChI=1S/C16H12FN3O3/c1-10-18-15-6-5-13(20(22)23)8-14(15)16(21)19(10)9-11-3-2-4-12(17)7-11/h2-8H,9H2,1H3
InChIKeyLYILATXKILGDTP-UHFFFAOYSA-N
XLogP2.80
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.29
LogP ≤ 52.80
H-Bond Donors ≤ 50
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

Afloqualone
CID 2040
2-Methyl-3-(3-nitro-phenyl)-3H-quinazolin-4-one
CID 63719
6-Nitro-3,4-dihydroquinazolin-4-one
CID 135398502
7-nitro-2,3-dihydropyrrolo[2,1-b]quinazolin-9(1H)-one
CID 928447
3-methyl-2-[(E)-2-phenylethenyl]quinazolin-4-one
CID 5377595
4(3H)-Quinazolinone, 2-methyl-3-phenethyl-
CID 63248
4(3H)-Quinazolinone, 3-methyl-6-nitro-
CID 63127
2-Methyl-3-(4-nitrophenyl)quinazolin-4-one
CID 63708
2-nitro-6,7,8,9-tetrahydro-11H-pyrido[2,1-b]quinazolin-11-one
CID 4259167
3-methyl-2-[(E)-2-(2-nitrophenyl)ethenyl]quinazolin-4-one
CID 5343305
4(3H)-Quinazolinone, 2-methyl-3-(2-propenyl)-
CID 919242
3-(2-Fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]-6-nitroquinazolin-4-one
CID 15993299

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluorophenyl)methyl]-2-methyl-6-nitroquinazolin-4-one?
The IUPAC name of 3-[(3-fluorophenyl)methyl]-2-methyl-6-nitroquinazolin-4-one (CID 1174026) is 3-[(3-fluorophenyl)methyl]-2-methyl-6-nitroquinazolin-4-one.
What is the SMILES notation for 3-[(3-fluorophenyl)methyl]-2-methyl-6-nitroquinazolin-4-one?
The canonical SMILES for 3-[(3-fluorophenyl)methyl]-2-methyl-6-nitroquinazolin-4-one is Cc1nc2ccc([N+](=O)[O-])cc2c(=O)n1Cc1cccc(F)c1.
What is the InChIKey of 3-[(3-fluorophenyl)methyl]-2-methyl-6-nitroquinazolin-4-one?
The InChIKey is LYILATXKILGDTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3O3/c1-10-18-15-6-5-13(20(22)23)8-14(15)16(21)19(10)9-11-3-2-4-12(17)7-11/h2-8H,9H2,1H3.
What are the key properties of 3-[(3-fluorophenyl)methyl]-2-methyl-6-nitroquinazolin-4-one?
3-[(3-fluorophenyl)methyl]-2-methyl-6-nitroquinazolin-4-one has a molecular weight of 313.29 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluorophenyl)methyl]-2-methyl-6-nitroquinazolin-4-one is sourced from PubChem (CID 1174026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).