1-(4-oxo-3H-quinazolin-2-yl)ethyl 4-methyl-3-nitrobenzoate

C18H15N3O5 — CID 135932382

IUPAC1-(4-oxo-3H-quinazolin-2-yl)ethyl 4-methyl-3-nitrobenzoate
SMILESCc1ccc(C(=O)OC(C)c2nc3ccccc3c(=O)[nH]2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H15N3O5/c1-10-7-8-12(9-15(10)21(24)25)18(23)26-11(2)16-19-14-6-4-3-5-13(14)17(22)20-16/h3-9,11H,1-2H3,(H,19,20,22)
InChIKeyQCDJDDZKWJBVRM-UHFFFAOYSA-N
MW353.33 g/mol
LogP3.06
Rot. Bonds4

About 1-(4-oxo-3H-quinazolin-2-yl)ethyl 4-methyl-3-nitrobenzoate

1-(4-oxo-3H-quinazolin-2-yl)ethyl 4-methyl-3-nitrobenzoate (PubChem CID 135932382) has the molecular formula C18H15N3O5 and a molecular weight of 353.33 g/mol. Its IUPAC name is 1-(4-oxo-3H-quinazolin-2-yl)ethyl 4-methyl-3-nitrobenzoate.

Molecular Properties

Compound Name1-(4-oxo-3H-quinazolin-2-yl)ethyl 4-methyl-3-nitrobenzoate
PubChem CID135932382
Molecular FormulaC18H15N3O5
Molecular Weight353.33 g/mol
Exact Mass353.10
IUPAC Name1-(4-oxo-3H-quinazolin-2-yl)ethyl 4-methyl-3-nitrobenzoate
SMILESCc1ccc(C(=O)OC(C)c2nc3ccccc3c(=O)[nH]2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H15N3O5/c1-10-7-8-12(9-15(10)21(24)25)18(23)26-11(2)16-19-14-6-4-3-5-13(14)17(22)20-16/h3-9,11H,1-2H3,(H,19,20,22)
InChIKeyQCDJDDZKWJBVRM-UHFFFAOYSA-N
XLogP3.06
TPSA115.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 53.06
H-Bond Donors ≤ 51
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

[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-chloro-3-nitrobenzoate
CID 135583365
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 135583465
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-fluorobenzoate
CID 135583391
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2,5-dimethylbenzoate
CID 135582910
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-(4-hydroxyphenyl)benzoate
CID 135780900
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-methoxybenzoate
CID 135582870
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3,5-dimethoxybenzoate
CID 135582908
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-(dimethylamino)benzoate
CID 136833624
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 135720313
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-(2-methylpropyl)benzoate
CID 135739614
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3,4,5-trimethoxybenzoate
CID 135745596
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-ethoxy-4-methoxybenzoate
CID 135745967

Frequently Asked Questions

What is the IUPAC name of 1-(4-oxo-3H-quinazolin-2-yl)ethyl 4-methyl-3-nitrobenzoate?
The IUPAC name of 1-(4-oxo-3H-quinazolin-2-yl)ethyl 4-methyl-3-nitrobenzoate (CID 135932382) is 1-(4-oxo-3H-quinazolin-2-yl)ethyl 4-methyl-3-nitrobenzoate.
What is the SMILES notation for 1-(4-oxo-3H-quinazolin-2-yl)ethyl 4-methyl-3-nitrobenzoate?
The canonical SMILES for 1-(4-oxo-3H-quinazolin-2-yl)ethyl 4-methyl-3-nitrobenzoate is Cc1ccc(C(=O)OC(C)c2nc3ccccc3c(=O)[nH]2)cc1[N+](=O)[O-].
What is the InChIKey of 1-(4-oxo-3H-quinazolin-2-yl)ethyl 4-methyl-3-nitrobenzoate?
The InChIKey is QCDJDDZKWJBVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O5/c1-10-7-8-12(9-15(10)21(24)25)18(23)26-11(2)16-19-14-6-4-3-5-13(14)17(22)20-16/h3-9,11H,1-2H3,(H,19,20,22).
What are the key properties of 1-(4-oxo-3H-quinazolin-2-yl)ethyl 4-methyl-3-nitrobenzoate?
1-(4-oxo-3H-quinazolin-2-yl)ethyl 4-methyl-3-nitrobenzoate has a molecular weight of 353.33 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-oxo-3H-quinazolin-2-yl)ethyl 4-methyl-3-nitrobenzoate is sourced from PubChem (CID 135932382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).