3-(4-chlorophenyl)-7-nitro-2-propan-2-ylquinazolin-4-one;ethane

C19H20ClN3O3 — CID 143481243

IUPAC3-(4-chlorophenyl)-7-nitro-2-propan-2-ylquinazolin-4-one;ethane
SMILESCC.CC(C)c1nc2cc([N+](=O)[O-])ccc2c(=O)n1-c1ccc(Cl)cc1
InChIInChI=1S/C17H14ClN3O3.C2H6/c1-10(2)16-19-15-9-13(21(23)24)7-8-14(15)17(22)20(16)12-5-3-11(18)4-6-12;1-2/h3-10H,1-2H3;1-2H3
InChIKeyMGBDYFXEIFWAET-UHFFFAOYSA-N
MW373.84 g/mol
LogP5.10
Rot. Bonds3

About 3-(4-chlorophenyl)-7-nitro-2-propan-2-ylquinazolin-4-one;ethane

3-(4-chlorophenyl)-7-nitro-2-propan-2-ylquinazolin-4-one;ethane (PubChem CID 143481243) has the molecular formula C19H20ClN3O3 and a molecular weight of 373.84 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-7-nitro-2-propan-2-ylquinazolin-4-one;ethane.

Molecular Properties

Compound Name3-(4-chlorophenyl)-7-nitro-2-propan-2-ylquinazolin-4-one;ethane
PubChem CID143481243
Molecular FormulaC19H20ClN3O3
Molecular Weight373.84 g/mol
Exact Mass373.12
IUPAC Name3-(4-chlorophenyl)-7-nitro-2-propan-2-ylquinazolin-4-one;ethane
SMILESCC.CC(C)c1nc2cc([N+](=O)[O-])ccc2c(=O)n1-c1ccc(Cl)cc1
InChIInChI=1S/C17H14ClN3O3.C2H6/c1-10(2)16-19-15-9-13(21(23)24)7-8-14(15)17(22)20(16)12-5-3-11(18)4-6-12;1-2/h3-10H,1-2H3;1-2H3
InChIKeyMGBDYFXEIFWAET-UHFFFAOYSA-N
XLogP5.10
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.84
LogP ≤ 55.10
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

2-fluoro-5-(7-hydroxy-4-oxo-2-propan-2-ylquinazolin-3-yl)benzonitrile
CID 59777557
7-hydroxy-3-phenyl-2-propan-2-ylquinazolin-4-one
CID 53402974
2-[(2S)-butan-2-yl]-3-(4-methoxyphenyl)-6-nitroquinazolin-4-one
CID 167631172
7-chloro-2-[(1R)-1-(ethylamino)ethyl]-3-(4-methylphenyl)quinazolin-4-one
CID 769847
[(1S)-1-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-ethylazanium
CID 7493092
3-(4-chlorophenyl)-2-[1-(methylamino)ethyl]quinazolin-4-one
CID 66690616
7-nitro-3-phenyl-2-(trifluoromethyl)quinazolin-4-one
CID 166447364
3-(4-chlorophenyl)-8-iodo-7-nitroso-2-propan-2-ylquinazolin-4-one
CID 163930616
7-amino-3-(4-chlorophenyl)-2-propan-2-yl-8-(2-trimethylsilylethynyl)quinazolin-4-one
CID 59868231
7-chloro-2-[(1S)-1-(3-methylbutylamino)ethyl]-3-(4-methylphenyl)quinazolin-4-one
CID 1055158
3-(4-chlorophenyl)-2-[(3-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 5003754
N-[1-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N,2-dimethylpropanamide
CID 42720050

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-7-nitro-2-propan-2-ylquinazolin-4-one;ethane?
The IUPAC name of 3-(4-chlorophenyl)-7-nitro-2-propan-2-ylquinazolin-4-one;ethane (CID 143481243) is 3-(4-chlorophenyl)-7-nitro-2-propan-2-ylquinazolin-4-one;ethane.
What is the SMILES notation for 3-(4-chlorophenyl)-7-nitro-2-propan-2-ylquinazolin-4-one;ethane?
The canonical SMILES for 3-(4-chlorophenyl)-7-nitro-2-propan-2-ylquinazolin-4-one;ethane is CC.CC(C)c1nc2cc([N+](=O)[O-])ccc2c(=O)n1-c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-7-nitro-2-propan-2-ylquinazolin-4-one;ethane?
The InChIKey is MGBDYFXEIFWAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O3.C2H6/c1-10(2)16-19-15-9-13(21(23)24)7-8-14(15)17(22)20(16)12-5-3-11(18)4-6-12;1-2/h3-10H,1-2H3;1-2H3.
What are the key properties of 3-(4-chlorophenyl)-7-nitro-2-propan-2-ylquinazolin-4-one;ethane?
3-(4-chlorophenyl)-7-nitro-2-propan-2-ylquinazolin-4-one;ethane has a molecular weight of 373.84 g/mol, XLogP of 5.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-7-nitro-2-propan-2-ylquinazolin-4-one;ethane is sourced from PubChem (CID 143481243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).