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

C14H14N8O4 — CID 19696282

IUPAC6-nitro-8-[(2H-tetrazol-5-ylmethylamino)methyl]-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(CNCc1nn[nH]n1)C3
InChIInChI=1S/C14H14N8O4/c23-13-14(24)17-12-8-2-6(4-15-5-11-18-20-21-19-11)1-7(8)10(22(25)26)3-9(12)16-13/h3,6,15H,1-2,4-5H2,(H,16,23)(H,17,24)(H,18,19,20,21)
InChIKeyRPVUNHCDERDOMQ-UHFFFAOYSA-N
MW358.32 g/mol
LogP-0.86
Rot. Bonds5

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

6-nitro-8-[(2H-tetrazol-5-ylmethylamino)methyl]-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxaline-2,3-dione (PubChem CID 19696282) has the molecular formula C14H14N8O4 and a molecular weight of 358.32 g/mol. Its IUPAC name is 6-nitro-8-[(2H-tetrazol-5-ylmethylamino)methyl]-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxaline-2,3-dione.

Molecular Properties

Compound Name6-nitro-8-[(2H-tetrazol-5-ylmethylamino)methyl]-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxaline-2,3-dione
PubChem CID19696282
Molecular FormulaC14H14N8O4
Molecular Weight358.32 g/mol
Exact Mass358.11
IUPAC Name6-nitro-8-[(2H-tetrazol-5-ylmethylamino)methyl]-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(CNCc1nn[nH]n1)C3
InChIInChI=1S/C14H14N8O4/c23-13-14(24)17-12-8-2-6(4-15-5-11-18-20-21-19-11)1-7(8)10(22(25)26)3-9(12)16-13/h3,6,15H,1-2,4-5H2,(H,16,23)(H,17,24)(H,18,19,20,21)
InChIKeyRPVUNHCDERDOMQ-UHFFFAOYSA-N
XLogP-0.86
TPSA175.35 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.32
LogP ≤ 5-0.86
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)methyl]-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxaline-2,3-dione?
The IUPAC name of 6-nitro-8-[(2H-tetrazol-5-ylmethylamino)methyl]-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxaline-2,3-dione (CID 19696282) is 6-nitro-8-[(2H-tetrazol-5-ylmethylamino)methyl]-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)methyl]-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxaline-2,3-dione?
The canonical SMILES for 6-nitro-8-[(2H-tetrazol-5-ylmethylamino)methyl]-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(CNCc1nn[nH]n1)C3.
What is the InChIKey of 6-nitro-8-[(2H-tetrazol-5-ylmethylamino)methyl]-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxaline-2,3-dione?
The InChIKey is RPVUNHCDERDOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N8O4/c23-13-14(24)17-12-8-2-6(4-15-5-11-18-20-21-19-11)1-7(8)10(22(25)26)3-9(12)16-13/h3,6,15H,1-2,4-5H2,(H,16,23)(H,17,24)(H,18,19,20,21).
What are the key properties of 6-nitro-8-[(2H-tetrazol-5-ylmethylamino)methyl]-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxaline-2,3-dione?
6-nitro-8-[(2H-tetrazol-5-ylmethylamino)methyl]-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxaline-2,3-dione has a molecular weight of 358.32 g/mol, XLogP of -0.86, 5 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)methyl]-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxaline-2,3-dione is sourced from PubChem (CID 19696282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).