1-(3-nitro-1,2,4-triazol-1-yl)cyclopentane-1-carboxylic acid

C8H10N4O4 — CID 82236516

IUPAC1-(3-nitro-1,2,4-triazol-1-yl)cyclopentane-1-carboxylic acid
SMILESO=C(O)C1(n2cnc([N+](=O)[O-])n2)CCCC1
InChIInChI=1S/C8H10N4O4/c13-6(14)8(3-1-2-4-8)11-5-9-7(10-11)12(15)16/h5H,1-4H2,(H,13,14)
InChIKeyQQARMBLKBZIGCP-UHFFFAOYSA-N
MW226.19 g/mol
LogP0.54
Rot. Bonds3

About 1-(3-nitro-1,2,4-triazol-1-yl)cyclopentane-1-carboxylic acid

1-(3-nitro-1,2,4-triazol-1-yl)cyclopentane-1-carboxylic acid (PubChem CID 82236516) has the molecular formula C8H10N4O4 and a molecular weight of 226.19 g/mol. Its IUPAC name is 1-(3-nitro-1,2,4-triazol-1-yl)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-nitro-1,2,4-triazol-1-yl)cyclopentane-1-carboxylic acid
PubChem CID82236516
Molecular FormulaC8H10N4O4
Molecular Weight226.19 g/mol
Exact Mass226.07
IUPAC Name1-(3-nitro-1,2,4-triazol-1-yl)cyclopentane-1-carboxylic acid
SMILESO=C(O)C1(n2cnc([N+](=O)[O-])n2)CCCC1
InChIInChI=1S/C8H10N4O4/c13-6(14)8(3-1-2-4-8)11-5-9-7(10-11)12(15)16/h5H,1-4H2,(H,13,14)
InChIKeyQQARMBLKBZIGCP-UHFFFAOYSA-N
XLogP0.54
TPSA111.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.19
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 1-(3-nitro-1,2,4-triazol-1-yl)cyclopentane-1-carboxylic acid?
The IUPAC name of 1-(3-nitro-1,2,4-triazol-1-yl)cyclopentane-1-carboxylic acid (CID 82236516) is 1-(3-nitro-1,2,4-triazol-1-yl)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-(3-nitro-1,2,4-triazol-1-yl)cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-(3-nitro-1,2,4-triazol-1-yl)cyclopentane-1-carboxylic acid is O=C(O)C1(n2cnc([N+](=O)[O-])n2)CCCC1.
What is the InChIKey of 1-(3-nitro-1,2,4-triazol-1-yl)cyclopentane-1-carboxylic acid?
The InChIKey is QQARMBLKBZIGCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O4/c13-6(14)8(3-1-2-4-8)11-5-9-7(10-11)12(15)16/h5H,1-4H2,(H,13,14).
What are the key properties of 1-(3-nitro-1,2,4-triazol-1-yl)cyclopentane-1-carboxylic acid?
1-(3-nitro-1,2,4-triazol-1-yl)cyclopentane-1-carboxylic acid has a molecular weight of 226.19 g/mol, XLogP of 0.54, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitro-1,2,4-triazol-1-yl)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 82236516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).