N-[(6-nitro-2,3-dioxo-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxalin-8-yl)methyl]-2-(2H-tetrazol-5-yl)acetamide

C15H14N8O5 — CID 19696255

IUPACN-[(6-nitro-2,3-dioxo-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxalin-8-yl)methyl]-2-(2H-tetrazol-5-yl)acetamide
SMILESO=C(Cc1nn[nH]n1)NCC1Cc2c([N+](=O)[O-])cc3[nH]c(=O)c(=O)[nH]c3c2C1
InChIInChI=1S/C15H14N8O5/c24-12(4-11-19-21-22-20-11)16-5-6-1-7-8(2-6)13-9(3-10(7)23(27)28)17-14(25)15(26)18-13/h3,6H,1-2,4-5H2,(H,16,24)(H,17,25)(H,18,26)(H,19,20,21,22)
InChIKeyXOVBHSGSCSDDDQ-UHFFFAOYSA-N
MW386.33 g/mol
LogP-1.29
Rot. Bonds5

About N-[(6-nitro-2,3-dioxo-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxalin-8-yl)methyl]-2-(2H-tetrazol-5-yl)acetamide

N-[(6-nitro-2,3-dioxo-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxalin-8-yl)methyl]-2-(2H-tetrazol-5-yl)acetamide (PubChem CID 19696255) has the molecular formula C15H14N8O5 and a molecular weight of 386.33 g/mol. Its IUPAC name is N-[(6-nitro-2,3-dioxo-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxalin-8-yl)methyl]-2-(2H-tetrazol-5-yl)acetamide.

Molecular Properties

Compound NameN-[(6-nitro-2,3-dioxo-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxalin-8-yl)methyl]-2-(2H-tetrazol-5-yl)acetamide
PubChem CID19696255
Molecular FormulaC15H14N8O5
Molecular Weight386.33 g/mol
Exact Mass386.11
IUPAC NameN-[(6-nitro-2,3-dioxo-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxalin-8-yl)methyl]-2-(2H-tetrazol-5-yl)acetamide
SMILESO=C(Cc1nn[nH]n1)NCC1Cc2c([N+](=O)[O-])cc3[nH]c(=O)c(=O)[nH]c3c2C1
InChIInChI=1S/C15H14N8O5/c24-12(4-11-19-21-22-20-11)16-5-6-1-7-8(2-6)13-9(3-10(7)23(27)28)17-14(25)15(26)18-13/h3,6H,1-2,4-5H2,(H,16,24)(H,17,25)(H,18,26)(H,19,20,21,22)
InChIKeyXOVBHSGSCSDDDQ-UHFFFAOYSA-N
XLogP-1.29
TPSA192.42 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.33
LogP ≤ 5-1.29
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 N-[(6-nitro-2,3-dioxo-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxalin-8-yl)methyl]-2-(2H-tetrazol-5-yl)acetamide?
The IUPAC name of N-[(6-nitro-2,3-dioxo-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxalin-8-yl)methyl]-2-(2H-tetrazol-5-yl)acetamide (CID 19696255) is N-[(6-nitro-2,3-dioxo-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxalin-8-yl)methyl]-2-(2H-tetrazol-5-yl)acetamide.
What is the SMILES notation for N-[(6-nitro-2,3-dioxo-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxalin-8-yl)methyl]-2-(2H-tetrazol-5-yl)acetamide?
The canonical SMILES for N-[(6-nitro-2,3-dioxo-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxalin-8-yl)methyl]-2-(2H-tetrazol-5-yl)acetamide is O=C(Cc1nn[nH]n1)NCC1Cc2c([N+](=O)[O-])cc3[nH]c(=O)c(=O)[nH]c3c2C1.
What is the InChIKey of N-[(6-nitro-2,3-dioxo-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxalin-8-yl)methyl]-2-(2H-tetrazol-5-yl)acetamide?
The InChIKey is XOVBHSGSCSDDDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N8O5/c24-12(4-11-19-21-22-20-11)16-5-6-1-7-8(2-6)13-9(3-10(7)23(27)28)17-14(25)15(26)18-13/h3,6H,1-2,4-5H2,(H,16,24)(H,17,25)(H,18,26)(H,19,20,21,22).
What are the key properties of N-[(6-nitro-2,3-dioxo-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxalin-8-yl)methyl]-2-(2H-tetrazol-5-yl)acetamide?
N-[(6-nitro-2,3-dioxo-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxalin-8-yl)methyl]-2-(2H-tetrazol-5-yl)acetamide has a molecular weight of 386.33 g/mol, XLogP of -1.29, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-nitro-2,3-dioxo-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxalin-8-yl)methyl]-2-(2H-tetrazol-5-yl)acetamide is sourced from PubChem (CID 19696255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).