6-nitro-9-pyrrolidin-1-yl-1,4,7,8,9,10-hexahydrobenzo[f]quinoxaline-2,3-dione

C16H18N4O4 — CID 19696268

IUPAC6-nitro-9-pyrrolidin-1-yl-1,4,7,8,9,10-hexahydrobenzo[f]quinoxaline-2,3-dione
SMILESO=c1[nH]c2cc([N+](=O)[O-])c3c(c2[nH]c1=O)CC(N1CCCC1)CC3
InChIInChI=1S/C16H18N4O4/c21-15-16(22)18-14-11-7-9(19-5-1-2-6-19)3-4-10(11)13(20(23)24)8-12(14)17-15/h8-9H,1-7H2,(H,17,21)(H,18,22)
InChIKeyQKNIYRIFBHDOOC-UHFFFAOYSA-N
MW330.34 g/mol
LogP1.08
Rot. Bonds2

About 6-nitro-9-pyrrolidin-1-yl-1,4,7,8,9,10-hexahydrobenzo[f]quinoxaline-2,3-dione

6-nitro-9-pyrrolidin-1-yl-1,4,7,8,9,10-hexahydrobenzo[f]quinoxaline-2,3-dione (PubChem CID 19696268) has the molecular formula C16H18N4O4 and a molecular weight of 330.34 g/mol. Its IUPAC name is 6-nitro-9-pyrrolidin-1-yl-1,4,7,8,9,10-hexahydrobenzo[f]quinoxaline-2,3-dione.

Molecular Properties

Compound Name6-nitro-9-pyrrolidin-1-yl-1,4,7,8,9,10-hexahydrobenzo[f]quinoxaline-2,3-dione
PubChem CID19696268
Molecular FormulaC16H18N4O4
Molecular Weight330.34 g/mol
Exact Mass330.13
IUPAC Name6-nitro-9-pyrrolidin-1-yl-1,4,7,8,9,10-hexahydrobenzo[f]quinoxaline-2,3-dione
SMILESO=c1[nH]c2cc([N+](=O)[O-])c3c(c2[nH]c1=O)CC(N1CCCC1)CC3
InChIInChI=1S/C16H18N4O4/c21-15-16(22)18-14-11-7-9(19-5-1-2-6-19)3-4-10(11)13(20(23)24)8-12(14)17-15/h8-9H,1-7H2,(H,17,21)(H,18,22)
InChIKeyQKNIYRIFBHDOOC-UHFFFAOYSA-N
XLogP1.08
TPSA112.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-nitro-9-pyrrolidin-1-yl-1,4,7,8,9,10-hexahydrobenzo[f]quinoxaline-2,3-dione 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

2-[(6-nitro-2,3-dioxo-1,4,7,8,9,10-hexahydrobenzo[f]quinoxalin-9-yl)oxy]benzoic acid
CID 54263358
4-bromo-2-nitro-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-1-amine
CID 19696196
6-methyl-5-(1-methylpyrrolidin-2-yl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione
CID 23386082
8-(2-methylbutyl)-6-nitro-4,7,9,10-tetrahydro-1H-pyrido[4,3-f]quinoxaline-2,3-dione
CID 10042379
6-nitro-8-pyrrolidin-1-yl-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxaline
CID 154447638
N-(1λ3-ioda-5-thia-2,3-diazacyclopenta-1,3-dien-4-yl)-6-nitro-2,3-dioxo-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxaline-8-carboxamide
CID 163614539
8-[(5-methyl-3-oxo-1,2-oxazol-4-yl)methoxy]-6-nitro-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxaline-2,3-dione
CID 19696160
6-fluoro-5,7-dinitro-1,4-dihydroquinoxaline-2,3-dione
CID 21189952
1-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-6-yl)methyl]piperidine-4-carboxylic acid;hydrobromide
CID 45265397
7-nitro-5-[(piperidin-1-ylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione
CID 173306739
3-pyrrolidin-1-ylcyclopentan-1-one
CID 79643269
2-methyl-5-nitro-8-oxo-1,3,4,7-tetrahydro-2,7-phenanthroline-9-sulfonic acid
CID 19072285

Frequently Asked Questions

What is the IUPAC name of 6-nitro-9-pyrrolidin-1-yl-1,4,7,8,9,10-hexahydrobenzo[f]quinoxaline-2,3-dione?
The IUPAC name of 6-nitro-9-pyrrolidin-1-yl-1,4,7,8,9,10-hexahydrobenzo[f]quinoxaline-2,3-dione (CID 19696268) is 6-nitro-9-pyrrolidin-1-yl-1,4,7,8,9,10-hexahydrobenzo[f]quinoxaline-2,3-dione.
What is the SMILES notation for 6-nitro-9-pyrrolidin-1-yl-1,4,7,8,9,10-hexahydrobenzo[f]quinoxaline-2,3-dione?
The canonical SMILES for 6-nitro-9-pyrrolidin-1-yl-1,4,7,8,9,10-hexahydrobenzo[f]quinoxaline-2,3-dione is O=c1[nH]c2cc([N+](=O)[O-])c3c(c2[nH]c1=O)CC(N1CCCC1)CC3.
What is the InChIKey of 6-nitro-9-pyrrolidin-1-yl-1,4,7,8,9,10-hexahydrobenzo[f]quinoxaline-2,3-dione?
The InChIKey is QKNIYRIFBHDOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O4/c21-15-16(22)18-14-11-7-9(19-5-1-2-6-19)3-4-10(11)13(20(23)24)8-12(14)17-15/h8-9H,1-7H2,(H,17,21)(H,18,22).
What are the key properties of 6-nitro-9-pyrrolidin-1-yl-1,4,7,8,9,10-hexahydrobenzo[f]quinoxaline-2,3-dione?
6-nitro-9-pyrrolidin-1-yl-1,4,7,8,9,10-hexahydrobenzo[f]quinoxaline-2,3-dione has a molecular weight of 330.34 g/mol, XLogP of 1.08, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-9-pyrrolidin-1-yl-1,4,7,8,9,10-hexahydrobenzo[f]quinoxaline-2,3-dione is sourced from PubChem (CID 19696268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).