2-[5-(3-nitrophenyl)tetrazol-1-yl]acetic acid

C9H7N5O4 — CID 12914285

IUPAC2-[5-(3-nitrophenyl)tetrazol-1-yl]acetic acid
SMILESO=C(O)Cn1nnnc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C9H7N5O4/c15-8(16)5-13-9(10-11-12-13)6-2-1-3-7(4-6)14(17)18/h1-4H,5H2,(H,15,16)
InChIKeySHXSXGLAGCOPFU-UHFFFAOYSA-N
MW249.19 g/mol
LogP0.33
Rot. Bonds4

About 2-[5-(3-nitrophenyl)tetrazol-1-yl]acetic acid

2-[5-(3-nitrophenyl)tetrazol-1-yl]acetic acid (PubChem CID 12914285) has the molecular formula C9H7N5O4 and a molecular weight of 249.19 g/mol. Its IUPAC name is 2-[5-(3-nitrophenyl)tetrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(3-nitrophenyl)tetrazol-1-yl]acetic acid
PubChem CID12914285
Molecular FormulaC9H7N5O4
Molecular Weight249.19 g/mol
Exact Mass249.05
IUPAC Name2-[5-(3-nitrophenyl)tetrazol-1-yl]acetic acid
SMILESO=C(O)Cn1nnnc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C9H7N5O4/c15-8(16)5-13-9(10-11-12-13)6-2-1-3-7(4-6)14(17)18/h1-4H,5H2,(H,15,16)
InChIKeySHXSXGLAGCOPFU-UHFFFAOYSA-N
XLogP0.33
TPSA124.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.19
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[5-(3-nitrophenyl)tetrazol-1-yl]acetic acid?
The IUPAC name of 2-[5-(3-nitrophenyl)tetrazol-1-yl]acetic acid (CID 12914285) is 2-[5-(3-nitrophenyl)tetrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-(3-nitrophenyl)tetrazol-1-yl]acetic acid?
The canonical SMILES for 2-[5-(3-nitrophenyl)tetrazol-1-yl]acetic acid is O=C(O)Cn1nnnc1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[5-(3-nitrophenyl)tetrazol-1-yl]acetic acid?
The InChIKey is SHXSXGLAGCOPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N5O4/c15-8(16)5-13-9(10-11-12-13)6-2-1-3-7(4-6)14(17)18/h1-4H,5H2,(H,15,16).
What are the key properties of 2-[5-(3-nitrophenyl)tetrazol-1-yl]acetic acid?
2-[5-(3-nitrophenyl)tetrazol-1-yl]acetic acid has a molecular weight of 249.19 g/mol, XLogP of 0.33, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-nitrophenyl)tetrazol-1-yl]acetic acid is sourced from PubChem (CID 12914285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).