6-nitro-1-propyl-4H-3,1-benzoxazin-2-one;1-propyl-4H-3,1-benzoxazin-2-one

C22H25N3O6 — CID 162092028

IUPAC6-nitro-1-propyl-4H-3,1-benzoxazin-2-one;1-propyl-4H-3,1-benzoxazin-2-one
SMILESCCCN1C(=O)OCc2cc([N+](=O)[O-])ccc21.CCCN1C(=O)OCc2ccccc21
InChIInChI=1S/C11H12N2O4.C11H13NO2/c1-2-5-12-10-4-3-9(13(15)16)6-8(10)7-17-11(12)14;1-2-7-12-10-6-4-3-5-9(10)8-14-11(12)13/h3-4,6H,2,5,7H2,1H3;3-6H,2,7-8H2,1H3
InChIKeyZDTAXFDSPSUAEK-UHFFFAOYSA-N
MW427.46 g/mol
LogP5.01
Rot. Bonds5

About 6-nitro-1-propyl-4H-3,1-benzoxazin-2-one;1-propyl-4H-3,1-benzoxazin-2-one

6-nitro-1-propyl-4H-3,1-benzoxazin-2-one;1-propyl-4H-3,1-benzoxazin-2-one (PubChem CID 162092028) has the molecular formula C22H25N3O6 and a molecular weight of 427.46 g/mol. Its IUPAC name is 6-nitro-1-propyl-4H-3,1-benzoxazin-2-one;1-propyl-4H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name6-nitro-1-propyl-4H-3,1-benzoxazin-2-one;1-propyl-4H-3,1-benzoxazin-2-one
PubChem CID162092028
Molecular FormulaC22H25N3O6
Molecular Weight427.46 g/mol
Exact Mass427.17
IUPAC Name6-nitro-1-propyl-4H-3,1-benzoxazin-2-one;1-propyl-4H-3,1-benzoxazin-2-one
SMILESCCCN1C(=O)OCc2cc([N+](=O)[O-])ccc21.CCCN1C(=O)OCc2ccccc21
InChIInChI=1S/C11H12N2O4.C11H13NO2/c1-2-5-12-10-4-3-9(13(15)16)6-8(10)7-17-11(12)14;1-2-7-12-10-6-4-3-5-9(10)8-14-11(12)13/h3-4,6H,2,5,7H2,1H3;3-6H,2,7-8H2,1H3
InChIKeyZDTAXFDSPSUAEK-UHFFFAOYSA-N
XLogP5.01
TPSA102.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.46
LogP ≤ 55.01
H-Bond Donors ≤ 50
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'}

Analyze 6-nitro-1-propyl-4H-3,1-benzoxazin-2-one;1-propyl-4H-3,1-benzoxazin-2-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

1-benzyl-6-nitro-3,4-dihydroquinazolin-2-one
CID 170748618
1-benzyl-4H-3,1-benzoxazin-2-one
CID 902529
1-[2-(ethylamino)ethyl]-7-nitro-4,5-dihydro-3H-1-benzazepin-2-one
CID 61388078
6-nitro-1-[3-(propylamino)propyl]-3,4-dihydroquinolin-2-one
CID 61387942
1-(2-hydroxyethyl)-7-nitro-4,5-dihydro-3H-1-benzazepin-2-one
CID 43509796
7-nitro-1-(2-oxobutyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 62039969
4-methyl-7-nitro-1-propyl-4,5-dihydro-3H-1,5-benzodiazepin-2-one
CID 44613532
5-amino-1-ethyl-3H-indol-2-one;1-ethyl-5-nitro-3H-indol-2-one
CID 162255854
1-(3-hydroxybutyl)-5-nitro-3H-indol-2-one
CID 114983007
3-(3,4-dihydro-2H-quinolin-1-yl)-4-(4-nitrophenyl)-1-propylpyrrole-2,5-dione
CID 110541325
10-propyl-9H-acridine
CID 71122947
(3'aR,5S)-7'-nitro-1-propylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione
CID 11894433

Frequently Asked Questions

What is the IUPAC name of 6-nitro-1-propyl-4H-3,1-benzoxazin-2-one;1-propyl-4H-3,1-benzoxazin-2-one?
The IUPAC name of 6-nitro-1-propyl-4H-3,1-benzoxazin-2-one;1-propyl-4H-3,1-benzoxazin-2-one (CID 162092028) is 6-nitro-1-propyl-4H-3,1-benzoxazin-2-one;1-propyl-4H-3,1-benzoxazin-2-one.
What is the SMILES notation for 6-nitro-1-propyl-4H-3,1-benzoxazin-2-one;1-propyl-4H-3,1-benzoxazin-2-one?
The canonical SMILES for 6-nitro-1-propyl-4H-3,1-benzoxazin-2-one;1-propyl-4H-3,1-benzoxazin-2-one is CCCN1C(=O)OCc2cc([N+](=O)[O-])ccc21.CCCN1C(=O)OCc2ccccc21.
What is the InChIKey of 6-nitro-1-propyl-4H-3,1-benzoxazin-2-one;1-propyl-4H-3,1-benzoxazin-2-one?
The InChIKey is ZDTAXFDSPSUAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4.C11H13NO2/c1-2-5-12-10-4-3-9(13(15)16)6-8(10)7-17-11(12)14;1-2-7-12-10-6-4-3-5-9(10)8-14-11(12)13/h3-4,6H,2,5,7H2,1H3;3-6H,2,7-8H2,1H3.
What are the key properties of 6-nitro-1-propyl-4H-3,1-benzoxazin-2-one;1-propyl-4H-3,1-benzoxazin-2-one?
6-nitro-1-propyl-4H-3,1-benzoxazin-2-one;1-propyl-4H-3,1-benzoxazin-2-one has a molecular weight of 427.46 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-1-propyl-4H-3,1-benzoxazin-2-one;1-propyl-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 162092028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).