6-nitro-3-[4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butyl]-1,3-benzoxazol-2-one

C19H16N4O6 — CID 26263040

IUPAC6-nitro-3-[4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butyl]-1,3-benzoxazol-2-one
SMILESO=C1CN(C(=O)CCCn2c(=O)oc3cc([N+](=O)[O-])ccc32)c2ccccc2N1
InChIInChI=1S/C19H16N4O6/c24-17-11-22(14-5-2-1-4-13(14)20-17)18(25)6-3-9-21-15-8-7-12(23(27)28)10-16(15)29-19(21)26/h1-2,4-5,7-8,10H,3,6,9,11H2,(H,20,24)
InChIKeyMMSMETFGCXTQGX-UHFFFAOYSA-N
MW396.36 g/mol
LogP2.27
Rot. Bonds5

About 6-nitro-3-[4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butyl]-1,3-benzoxazol-2-one

6-nitro-3-[4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butyl]-1,3-benzoxazol-2-one (PubChem CID 26263040) has the molecular formula C19H16N4O6 and a molecular weight of 396.36 g/mol. Its IUPAC name is 6-nitro-3-[4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-nitro-3-[4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butyl]-1,3-benzoxazol-2-one
PubChem CID26263040
Molecular FormulaC19H16N4O6
Molecular Weight396.36 g/mol
Exact Mass396.11
IUPAC Name6-nitro-3-[4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butyl]-1,3-benzoxazol-2-one
SMILESO=C1CN(C(=O)CCCn2c(=O)oc3cc([N+](=O)[O-])ccc32)c2ccccc2N1
InChIInChI=1S/C19H16N4O6/c24-17-11-22(14-5-2-1-4-13(14)20-17)18(25)6-3-9-21-15-8-7-12(23(27)28)10-16(15)29-19(21)26/h1-2,4-5,7-8,10H,3,6,9,11H2,(H,20,24)
InChIKeyMMSMETFGCXTQGX-UHFFFAOYSA-N
XLogP2.27
TPSA127.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.36
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-nitro-3-[4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butyl]-1,3-benzoxazol-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

Frequently Asked Questions

What is the IUPAC name of 6-nitro-3-[4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butyl]-1,3-benzoxazol-2-one?
The IUPAC name of 6-nitro-3-[4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butyl]-1,3-benzoxazol-2-one (CID 26263040) is 6-nitro-3-[4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-nitro-3-[4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 6-nitro-3-[4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butyl]-1,3-benzoxazol-2-one is O=C1CN(C(=O)CCCn2c(=O)oc3cc([N+](=O)[O-])ccc32)c2ccccc2N1.
What is the InChIKey of 6-nitro-3-[4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butyl]-1,3-benzoxazol-2-one?
The InChIKey is MMSMETFGCXTQGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O6/c24-17-11-22(14-5-2-1-4-13(14)20-17)18(25)6-3-9-21-15-8-7-12(23(27)28)10-16(15)29-19(21)26/h1-2,4-5,7-8,10H,3,6,9,11H2,(H,20,24).
What are the key properties of 6-nitro-3-[4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butyl]-1,3-benzoxazol-2-one?
6-nitro-3-[4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butyl]-1,3-benzoxazol-2-one has a molecular weight of 396.36 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-3-[4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 26263040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).