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

C12H9N7O4 — CID 5481204

IUPAC6-nitro-8-(2H-tetrazol-5-yl)-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(c1nn[nH]n1)C3
InChIInChI=1S/C12H9N7O4/c20-11-12(21)14-9-6-2-4(10-15-17-18-16-10)1-5(6)8(19(22)23)3-7(9)13-11/h3-4H,1-2H2,(H,13,20)(H,14,21)(H,15,16,17,18)
InChIKeyRGJVHEFTAFJDPN-UHFFFAOYSA-N
MW315.25 g/mol
LogP-0.48
Rot. Bonds2

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

6-nitro-8-(2H-tetrazol-5-yl)-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxaline-2,3-dione (PubChem CID 5481204) has the molecular formula C12H9N7O4 and a molecular weight of 315.25 g/mol. Its IUPAC name is 6-nitro-8-(2H-tetrazol-5-yl)-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxaline-2,3-dione.

Molecular Properties

Compound Name6-nitro-8-(2H-tetrazol-5-yl)-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxaline-2,3-dione
PubChem CID5481204
Molecular FormulaC12H9N7O4
Molecular Weight315.25 g/mol
Exact Mass315.07
IUPAC Name6-nitro-8-(2H-tetrazol-5-yl)-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(c1nn[nH]n1)C3
InChIInChI=1S/C12H9N7O4/c20-11-12(21)14-9-6-2-4(10-15-17-18-16-10)1-5(6)8(19(22)23)3-7(9)13-11/h3-4H,1-2H2,(H,13,20)(H,14,21)(H,15,16,17,18)
InChIKeyRGJVHEFTAFJDPN-UHFFFAOYSA-N
XLogP-0.48
TPSA163.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.25
LogP ≤ 5-0.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-yl)-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxaline-2,3-dione?
The IUPAC name of 6-nitro-8-(2H-tetrazol-5-yl)-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxaline-2,3-dione (CID 5481204) is 6-nitro-8-(2H-tetrazol-5-yl)-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxaline-2,3-dione.
What is the SMILES notation for 6-nitro-8-(2H-tetrazol-5-yl)-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxaline-2,3-dione?
The canonical SMILES for 6-nitro-8-(2H-tetrazol-5-yl)-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(c1nn[nH]n1)C3.
What is the InChIKey of 6-nitro-8-(2H-tetrazol-5-yl)-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxaline-2,3-dione?
The InChIKey is RGJVHEFTAFJDPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N7O4/c20-11-12(21)14-9-6-2-4(10-15-17-18-16-10)1-5(6)8(19(22)23)3-7(9)13-11/h3-4H,1-2H2,(H,13,20)(H,14,21)(H,15,16,17,18).
What are the key properties of 6-nitro-8-(2H-tetrazol-5-yl)-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxaline-2,3-dione?
6-nitro-8-(2H-tetrazol-5-yl)-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxaline-2,3-dione has a molecular weight of 315.25 g/mol, XLogP of -0.48, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-8-(2H-tetrazol-5-yl)-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxaline-2,3-dione is sourced from PubChem (CID 5481204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).