[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-chloro-3-nitrobenzoate

C17H12ClN3O5 — CID 135583365

IUPAC[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-chloro-3-nitrobenzoate
SMILESC[C@H](OC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C17H12ClN3O5/c1-9(15-19-13-5-3-2-4-11(13)16(22)20-15)26-17(23)10-6-7-12(18)14(8-10)21(24)25/h2-9H,1H3,(H,19,20,22)/t9-/m0/s1
InChIKeyVCLUABPWOXZOJD-VIFPVBQESA-N
MW373.75 g/mol
LogP3.40
Rot. Bonds4

About [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-chloro-3-nitrobenzoate

[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-chloro-3-nitrobenzoate (PubChem CID 135583365) has the molecular formula C17H12ClN3O5 and a molecular weight of 373.75 g/mol. Its IUPAC name is [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-chloro-3-nitrobenzoate.

Molecular Properties

Compound Name[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-chloro-3-nitrobenzoate
PubChem CID135583365
Molecular FormulaC17H12ClN3O5
Molecular Weight373.75 g/mol
Exact Mass373.05
IUPAC Name[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-chloro-3-nitrobenzoate
SMILESC[C@H](OC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C17H12ClN3O5/c1-9(15-19-13-5-3-2-4-11(13)16(22)20-15)26-17(23)10-6-7-12(18)14(8-10)21(24)25/h2-9H,1H3,(H,19,20,22)/t9-/m0/s1
InChIKeyVCLUABPWOXZOJD-VIFPVBQESA-N
XLogP3.40
TPSA115.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.75
LogP ≤ 53.40
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

1-(4-oxo-3H-quinazolin-2-yl)ethyl 4-methyl-3-nitrobenzoate
CID 135932382
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 135583465
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-chloro-3-sulfamoylbenzoate
CID 135739558
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-fluorobenzoate
CID 135583391
[(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 [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-chloro-3-nitrobenzoate?
The IUPAC name of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-chloro-3-nitrobenzoate (CID 135583365) is [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-chloro-3-nitrobenzoate.
What is the SMILES notation for [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-chloro-3-nitrobenzoate?
The canonical SMILES for [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-chloro-3-nitrobenzoate is C[C@H](OC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-chloro-3-nitrobenzoate?
The InChIKey is VCLUABPWOXZOJD-VIFPVBQESA-N. The full InChI is InChI=1S/C17H12ClN3O5/c1-9(15-19-13-5-3-2-4-11(13)16(22)20-15)26-17(23)10-6-7-12(18)14(8-10)21(24)25/h2-9H,1H3,(H,19,20,22)/t9-/m0/s1.
What are the key properties of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-chloro-3-nitrobenzoate?
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-chloro-3-nitrobenzoate has a molecular weight of 373.75 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-chloro-3-nitrobenzoate is sourced from PubChem (CID 135583365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).