6-nitro-8-(2H-tetrazol-5-ylmethylamino)-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxaline-2,3-dione

C13H12N8O4 — CID 19696144

IUPAC6-nitro-8-(2H-tetrazol-5-ylmethylamino)-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxaline-2,3-dione
SMILESO=c1[nH]c2cc([N+](=O)[O-])c3c(c2[nH]c1=O)CC(NCc1nn[nH]n1)C3
InChIInChI=1S/C13H12N8O4/c22-12-13(23)16-11-7-2-5(14-4-10-17-19-20-18-10)1-6(7)9(21(24)25)3-8(11)15-12/h3,5,14H,1-2,4H2,(H,15,22)(H,16,23)(H,17,18,19,20)
InChIKeyDFZLJYAXIPGWAN-UHFFFAOYSA-N
MW344.29 g/mol
LogP-1.11
Rot. Bonds4

About 6-nitro-8-(2H-tetrazol-5-ylmethylamino)-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxaline-2,3-dione

6-nitro-8-(2H-tetrazol-5-ylmethylamino)-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxaline-2,3-dione (PubChem CID 19696144) has the molecular formula C13H12N8O4 and a molecular weight of 344.29 g/mol. Its IUPAC name is 6-nitro-8-(2H-tetrazol-5-ylmethylamino)-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxaline-2,3-dione.

Molecular Properties

Compound Name6-nitro-8-(2H-tetrazol-5-ylmethylamino)-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxaline-2,3-dione
PubChem CID19696144
Molecular FormulaC13H12N8O4
Molecular Weight344.29 g/mol
Exact Mass344.10
IUPAC Name6-nitro-8-(2H-tetrazol-5-ylmethylamino)-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxaline-2,3-dione
SMILESO=c1[nH]c2cc([N+](=O)[O-])c3c(c2[nH]c1=O)CC(NCc1nn[nH]n1)C3
InChIInChI=1S/C13H12N8O4/c22-12-13(23)16-11-7-2-5(14-4-10-17-19-20-18-10)1-6(7)9(21(24)25)3-8(11)15-12/h3,5,14H,1-2,4H2,(H,15,22)(H,16,23)(H,17,18,19,20)
InChIKeyDFZLJYAXIPGWAN-UHFFFAOYSA-N
XLogP-1.11
TPSA175.35 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.29
LogP ≤ 5-1.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of 6-nitro-8-(2H-tetrazol-5-ylmethylamino)-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxaline-2,3-dione?
The IUPAC name of 6-nitro-8-(2H-tetrazol-5-ylmethylamino)-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxaline-2,3-dione (CID 19696144) is 6-nitro-8-(2H-tetrazol-5-ylmethylamino)-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxaline-2,3-dione.
What is the SMILES notation for 6-nitro-8-(2H-tetrazol-5-ylmethylamino)-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxaline-2,3-dione?
The canonical SMILES for 6-nitro-8-(2H-tetrazol-5-ylmethylamino)-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxaline-2,3-dione is O=c1[nH]c2cc([N+](=O)[O-])c3c(c2[nH]c1=O)CC(NCc1nn[nH]n1)C3.
What is the InChIKey of 6-nitro-8-(2H-tetrazol-5-ylmethylamino)-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxaline-2,3-dione?
The InChIKey is DFZLJYAXIPGWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N8O4/c22-12-13(23)16-11-7-2-5(14-4-10-17-19-20-18-10)1-6(7)9(21(24)25)3-8(11)15-12/h3,5,14H,1-2,4H2,(H,15,22)(H,16,23)(H,17,18,19,20).
What are the key properties of 6-nitro-8-(2H-tetrazol-5-ylmethylamino)-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxaline-2,3-dione?
6-nitro-8-(2H-tetrazol-5-ylmethylamino)-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxaline-2,3-dione has a molecular weight of 344.29 g/mol, XLogP of -1.11, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-8-(2H-tetrazol-5-ylmethylamino)-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxaline-2,3-dione is sourced from PubChem (CID 19696144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).