6-nitro-4-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethyl]-1,4-benzoxazin-3-one

C20H19N3O5 — CID 51319036

IUPAC6-nitro-4-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethyl]-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc([N+](=O)[O-])cc2N1CC(=O)N1CCCC1c1ccccc1
InChIInChI=1S/C20H19N3O5/c24-19(21-10-4-7-16(21)14-5-2-1-3-6-14)12-22-17-11-15(23(26)27)8-9-18(17)28-13-20(22)25/h1-3,5-6,8-9,11,16H,4,7,10,12-13H2
InChIKeyMKMINQUYZWEMKR-UHFFFAOYSA-N
MW381.39 g/mol
LogP2.68
Rot. Bonds4

About 6-nitro-4-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethyl]-1,4-benzoxazin-3-one

6-nitro-4-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethyl]-1,4-benzoxazin-3-one (PubChem CID 51319036) has the molecular formula C20H19N3O5 and a molecular weight of 381.39 g/mol. Its IUPAC name is 6-nitro-4-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-nitro-4-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethyl]-1,4-benzoxazin-3-one
PubChem CID51319036
Molecular FormulaC20H19N3O5
Molecular Weight381.39 g/mol
Exact Mass381.13
IUPAC Name6-nitro-4-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethyl]-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc([N+](=O)[O-])cc2N1CC(=O)N1CCCC1c1ccccc1
InChIInChI=1S/C20H19N3O5/c24-19(21-10-4-7-16(21)14-5-2-1-3-6-14)12-22-17-11-15(23(26)27)8-9-18(17)28-13-20(22)25/h1-3,5-6,8-9,11,16H,4,7,10,12-13H2
InChIKeyMKMINQUYZWEMKR-UHFFFAOYSA-N
XLogP2.68
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 52.68
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'}

Analyze 6-nitro-4-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethyl]-1,4-benzoxazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-6-nitro-1,4-benzoxazin-3-one
CID 17417985
6-nitro-4-(2-oxobutyl)-1,4-benzoxazin-3-one
CID 62040824
2-[4-[[1-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]pyrrolidin-2-yl]methyl]triazol-1-yl]-N-phenylpropanamide
CID 166356247
7-bromo-4-[2-[2-(4-bromophenyl)pyrrolidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
CID 55898140
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-(3-phenylpropyl)acetamide
CID 35806835
4-[2-[(2S,5S)-5-ethyl-2-methylmorpholin-4-yl]-2-oxoethyl]-6-nitro-1,4-benzoxazin-3-one
CID 39996182
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-propan-2-ylacetamide
CID 17416345
4-[2-[4-(3-aminopropoxy)piperidin-1-yl]-2-oxoethyl]-6-nitro-1,4-benzoxazin-3-one
CID 119662071
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide
CID 55621682
N-methyl-N-(2-methylcyclohexyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 134020294
1-[[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]cycloheptane-1-carboxylic acid
CID 120538806
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-pyrrolidin-3-ylacetamide;hydrochloride
CID 119450285

Frequently Asked Questions

What is the IUPAC name of 6-nitro-4-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethyl]-1,4-benzoxazin-3-one?
The IUPAC name of 6-nitro-4-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethyl]-1,4-benzoxazin-3-one (CID 51319036) is 6-nitro-4-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-nitro-4-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 6-nitro-4-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethyl]-1,4-benzoxazin-3-one is O=C1COc2ccc([N+](=O)[O-])cc2N1CC(=O)N1CCCC1c1ccccc1.
What is the InChIKey of 6-nitro-4-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethyl]-1,4-benzoxazin-3-one?
The InChIKey is MKMINQUYZWEMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O5/c24-19(21-10-4-7-16(21)14-5-2-1-3-6-14)12-22-17-11-15(23(26)27)8-9-18(17)28-13-20(22)25/h1-3,5-6,8-9,11,16H,4,7,10,12-13H2.
What are the key properties of 6-nitro-4-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethyl]-1,4-benzoxazin-3-one?
6-nitro-4-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethyl]-1,4-benzoxazin-3-one has a molecular weight of 381.39 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-4-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 51319036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).