(2S)-2-(2-nitrophenyl)-3-propyl-1,2-dihydroquinazolin-4-one

C17H17N3O3 — CID 9012155

IUPAC(2S)-2-(2-nitrophenyl)-3-propyl-1,2-dihydroquinazolin-4-one
SMILESCCCN1C(=O)c2ccccc2N[C@@H]1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H17N3O3/c1-2-11-19-16(13-8-4-6-10-15(13)20(22)23)18-14-9-5-3-7-12(14)17(19)21/h3-10,16,18H,2,11H2,1H3/t16-/m0/s1
InChIKeyLIPLVLUAACMTFG-INIZCTEOSA-N
MW311.34 g/mol
LogP3.57
Rot. Bonds4

About (2S)-2-(2-nitrophenyl)-3-propyl-1,2-dihydroquinazolin-4-one

(2S)-2-(2-nitrophenyl)-3-propyl-1,2-dihydroquinazolin-4-one (PubChem CID 9012155) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is (2S)-2-(2-nitrophenyl)-3-propyl-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name(2S)-2-(2-nitrophenyl)-3-propyl-1,2-dihydroquinazolin-4-one
PubChem CID9012155
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Name(2S)-2-(2-nitrophenyl)-3-propyl-1,2-dihydroquinazolin-4-one
SMILESCCCN1C(=O)c2ccccc2N[C@@H]1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H17N3O3/c1-2-11-19-16(13-8-4-6-10-15(13)20(22)23)18-14-9-5-3-7-12(14)17(19)21/h3-10,16,18H,2,11H2,1H3/t16-/m0/s1
InChIKeyLIPLVLUAACMTFG-INIZCTEOSA-N
XLogP3.57
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(2R)-2-(2-methylphenyl)-3-propyl-1,2-dihydroquinazolin-4-one
CID 40709314
2-(4-hydroxy-3-nitrophenyl)-3-propyl-1,2-dihydroquinazolin-4-one
CID 42915125
(2S)-2-(2,3-dimethoxyphenyl)-3-propyl-1,2-dihydroquinazolin-4-one
CID 9009187
(2R)-3-(4-fluorophenyl)-2-(2-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 9011901
(2S)-2-(2-hydroxy-3-methoxyphenyl)-3-propyl-1,2-dihydroquinazolin-4-one
CID 9009021
2-[2-(2-methylpropoxy)phenyl]-3-propyl-1,2-dihydroquinazolin-4-one
CID 54778169
(2R)-3-(3-methylphenyl)-2-(2-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 9011989
(2R)-2-(3-ethoxy-2-hydroxyphenyl)-3-propyl-1,2-dihydroquinazolin-4-one
CID 9009018
(2S)-2-(2-oxo-1H-quinolin-3-yl)-3-propyl-1,2-dihydroquinazolin-4-one
CID 35753156
(2R)-2-[4-(dimethylamino)phenyl]-3-propyl-1,2-dihydroquinazolin-4-one
CID 9009003
(2S)-2-(4-methoxyphenyl)-3-propyl-1,2-dihydroquinazolin-4-one
CID 720958
3-propyl-2-(thiadiazol-4-yl)-1,2-dihydroquinazolin-4-one
CID 47061151

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-nitrophenyl)-3-propyl-1,2-dihydroquinazolin-4-one?
The IUPAC name of (2S)-2-(2-nitrophenyl)-3-propyl-1,2-dihydroquinazolin-4-one (CID 9012155) is (2S)-2-(2-nitrophenyl)-3-propyl-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for (2S)-2-(2-nitrophenyl)-3-propyl-1,2-dihydroquinazolin-4-one?
The canonical SMILES for (2S)-2-(2-nitrophenyl)-3-propyl-1,2-dihydroquinazolin-4-one is CCCN1C(=O)c2ccccc2N[C@@H]1c1ccccc1[N+](=O)[O-].
What is the InChIKey of (2S)-2-(2-nitrophenyl)-3-propyl-1,2-dihydroquinazolin-4-one?
The InChIKey is LIPLVLUAACMTFG-INIZCTEOSA-N. The full InChI is InChI=1S/C17H17N3O3/c1-2-11-19-16(13-8-4-6-10-15(13)20(22)23)18-14-9-5-3-7-12(14)17(19)21/h3-10,16,18H,2,11H2,1H3/t16-/m0/s1.
What are the key properties of (2S)-2-(2-nitrophenyl)-3-propyl-1,2-dihydroquinazolin-4-one?
(2S)-2-(2-nitrophenyl)-3-propyl-1,2-dihydroquinazolin-4-one has a molecular weight of 311.34 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-nitrophenyl)-3-propyl-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 9012155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).