2-(4-nitrobenzotriazol-1-yl)acetic acid

C8H6N4O4 — CID 7028543

IUPAC2-(4-nitrobenzotriazol-1-yl)acetic acid
SMILESO=C(O)Cn1nnc2c([N+](=O)[O-])cccc21
InChIInChI=1S/C8H6N4O4/c13-7(14)4-11-5-2-1-3-6(12(15)16)8(5)9-10-11/h1-3H,4H2,(H,13,14)
InChIKeyGNBXDLXBRNQXAM-UHFFFAOYSA-N
MW222.16 g/mol
LogP0.42
Rot. Bonds3

About 2-(4-nitrobenzotriazol-1-yl)acetic acid

2-(4-nitrobenzotriazol-1-yl)acetic acid (PubChem CID 7028543) has the molecular formula C8H6N4O4 and a molecular weight of 222.16 g/mol. Its IUPAC name is 2-(4-nitrobenzotriazol-1-yl)acetic acid.

Molecular Properties

Compound Name2-(4-nitrobenzotriazol-1-yl)acetic acid
PubChem CID7028543
Molecular FormulaC8H6N4O4
Molecular Weight222.16 g/mol
Exact Mass222.04
IUPAC Name2-(4-nitrobenzotriazol-1-yl)acetic acid
SMILESO=C(O)Cn1nnc2c([N+](=O)[O-])cccc21
InChIInChI=1S/C8H6N4O4/c13-7(14)4-11-5-2-1-3-6(12(15)16)8(5)9-10-11/h1-3H,4H2,(H,13,14)
InChIKeyGNBXDLXBRNQXAM-UHFFFAOYSA-N
XLogP0.42
TPSA111.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.16
LogP ≤ 50.42
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 2-(4-nitrobenzotriazol-1-yl)acetic acid?
The IUPAC name of 2-(4-nitrobenzotriazol-1-yl)acetic acid (CID 7028543) is 2-(4-nitrobenzotriazol-1-yl)acetic acid.
What is the SMILES notation for 2-(4-nitrobenzotriazol-1-yl)acetic acid?
The canonical SMILES for 2-(4-nitrobenzotriazol-1-yl)acetic acid is O=C(O)Cn1nnc2c([N+](=O)[O-])cccc21.
What is the InChIKey of 2-(4-nitrobenzotriazol-1-yl)acetic acid?
The InChIKey is GNBXDLXBRNQXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N4O4/c13-7(14)4-11-5-2-1-3-6(12(15)16)8(5)9-10-11/h1-3H,4H2,(H,13,14).
What are the key properties of 2-(4-nitrobenzotriazol-1-yl)acetic acid?
2-(4-nitrobenzotriazol-1-yl)acetic acid has a molecular weight of 222.16 g/mol, XLogP of 0.42, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrobenzotriazol-1-yl)acetic acid is sourced from PubChem (CID 7028543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).