3-[2-(4-ethylphenyl)-2-oxoethyl]-7-nitroquinazolin-4-one

C18H15N3O4 — CID 2103615

IUPAC3-[2-(4-ethylphenyl)-2-oxoethyl]-7-nitroquinazolin-4-one
SMILESCCc1ccc(C(=O)Cn2cnc3cc([N+](=O)[O-])ccc3c2=O)cc1
InChIInChI=1S/C18H15N3O4/c1-2-12-3-5-13(6-4-12)17(22)10-20-11-19-16-9-14(21(24)25)7-8-15(16)18(20)23/h3-9,11H,2,10H2,1H3
InChIKeyCKRGPHRFHSGEPJ-UHFFFAOYSA-N
MW337.34 g/mol
LogP2.75
Rot. Bonds5

About 3-[2-(4-ethylphenyl)-2-oxoethyl]-7-nitroquinazolin-4-one

3-[2-(4-ethylphenyl)-2-oxoethyl]-7-nitroquinazolin-4-one (PubChem CID 2103615) has the molecular formula C18H15N3O4 and a molecular weight of 337.34 g/mol. Its IUPAC name is 3-[2-(4-ethylphenyl)-2-oxoethyl]-7-nitroquinazolin-4-one.

Molecular Properties

Compound Name3-[2-(4-ethylphenyl)-2-oxoethyl]-7-nitroquinazolin-4-one
PubChem CID2103615
Molecular FormulaC18H15N3O4
Molecular Weight337.34 g/mol
Exact Mass337.11
IUPAC Name3-[2-(4-ethylphenyl)-2-oxoethyl]-7-nitroquinazolin-4-one
SMILESCCc1ccc(C(=O)Cn2cnc3cc([N+](=O)[O-])ccc3c2=O)cc1
InChIInChI=1S/C18H15N3O4/c1-2-12-3-5-13(6-4-12)17(22)10-20-11-19-16-9-14(21(24)25)7-8-15(16)18(20)23/h3-9,11H,2,10H2,1H3
InChIKeyCKRGPHRFHSGEPJ-UHFFFAOYSA-N
XLogP2.75
TPSA95.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 52.75
H-Bond Donors ≤ 50
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

3-(2-oxo-2-phenylethyl)-4(3H)-quinazolinone
CID 738365
3-methyl-2-[(E)-2-(2-nitrophenyl)ethenyl]quinazolin-4-one
CID 5343305
3-[2-(4-methylphenyl)-2-oxoethyl]-4(3H)-quinazolinone
CID 854618
2-Methyl-3-(4-nitro-benzyl)-3H-quinazolin-4-one
CID 860197
N-(4-methylphenyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 2105453
1,3-dinitro-11H-pyrido[2,1-b]quinazolin-11-one
CID 2232771
N-[2-[4-[2-(4-oxoquinazolin-3-yl)acetyl]phenyl]ethyl]acetamide
CID 8369085
3-[2-(3,4-Dimethylphenyl)-2-oxoethyl]quinazolin-4-one
CID 932622
N-(benzylcarbamoyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 2078551
2-(7-nitro-4-oxoquinazolin-3-yl)-N-(2-phenylphenyl)acetamide
CID 2084391
7-Nitro-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]quinazolin-4-one
CID 2124708
N-(4-tert-butylphenyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 2129356

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-ethylphenyl)-2-oxoethyl]-7-nitroquinazolin-4-one?
The IUPAC name of 3-[2-(4-ethylphenyl)-2-oxoethyl]-7-nitroquinazolin-4-one (CID 2103615) is 3-[2-(4-ethylphenyl)-2-oxoethyl]-7-nitroquinazolin-4-one.
What is the SMILES notation for 3-[2-(4-ethylphenyl)-2-oxoethyl]-7-nitroquinazolin-4-one?
The canonical SMILES for 3-[2-(4-ethylphenyl)-2-oxoethyl]-7-nitroquinazolin-4-one is CCc1ccc(C(=O)Cn2cnc3cc([N+](=O)[O-])ccc3c2=O)cc1.
What is the InChIKey of 3-[2-(4-ethylphenyl)-2-oxoethyl]-7-nitroquinazolin-4-one?
The InChIKey is CKRGPHRFHSGEPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O4/c1-2-12-3-5-13(6-4-12)17(22)10-20-11-19-16-9-14(21(24)25)7-8-15(16)18(20)23/h3-9,11H,2,10H2,1H3.
What are the key properties of 3-[2-(4-ethylphenyl)-2-oxoethyl]-7-nitroquinazolin-4-one?
3-[2-(4-ethylphenyl)-2-oxoethyl]-7-nitroquinazolin-4-one has a molecular weight of 337.34 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-ethylphenyl)-2-oxoethyl]-7-nitroquinazolin-4-one is sourced from PubChem (CID 2103615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).