4-(4-nitrophenyl)-1H-tetrazol-5-one

C7H5N5O3 — CID 135439253

IUPAC4-(4-nitrophenyl)-1H-tetrazol-5-one
SMILESO=c1[nH]nnn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C7H5N5O3/c13-7-8-9-10-11(7)5-1-3-6(4-2-5)12(14)15/h1-4H,(H,8,10,13)
InChIKeyBVYACBTVBIWVRI-UHFFFAOYSA-N
MW207.15 g/mol
LogP-0.14
Rot. Bonds2

About 4-(4-nitrophenyl)-1H-tetrazol-5-one

4-(4-nitrophenyl)-1H-tetrazol-5-one (PubChem CID 135439253) has the molecular formula C7H5N5O3 and a molecular weight of 207.15 g/mol. Its IUPAC name is 4-(4-nitrophenyl)-1H-tetrazol-5-one.

Molecular Properties

Compound Name4-(4-nitrophenyl)-1H-tetrazol-5-one
PubChem CID135439253
Molecular FormulaC7H5N5O3
Molecular Weight207.15 g/mol
Exact Mass207.04
IUPAC Name4-(4-nitrophenyl)-1H-tetrazol-5-one
SMILESO=c1[nH]nnn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C7H5N5O3/c13-7-8-9-10-11(7)5-1-3-6(4-2-5)12(14)15/h1-4H,(H,8,10,13)
InChIKeyBVYACBTVBIWVRI-UHFFFAOYSA-N
XLogP-0.14
TPSA106.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.15
LogP ≤ 5-0.14
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 4-(4-nitrophenyl)-1H-tetrazol-5-one?
The IUPAC name of 4-(4-nitrophenyl)-1H-tetrazol-5-one (CID 135439253) is 4-(4-nitrophenyl)-1H-tetrazol-5-one.
What is the SMILES notation for 4-(4-nitrophenyl)-1H-tetrazol-5-one?
The canonical SMILES for 4-(4-nitrophenyl)-1H-tetrazol-5-one is O=c1[nH]nnn1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-(4-nitrophenyl)-1H-tetrazol-5-one?
The InChIKey is BVYACBTVBIWVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N5O3/c13-7-8-9-10-11(7)5-1-3-6(4-2-5)12(14)15/h1-4H,(H,8,10,13).
What are the key properties of 4-(4-nitrophenyl)-1H-tetrazol-5-one?
4-(4-nitrophenyl)-1H-tetrazol-5-one has a molecular weight of 207.15 g/mol, XLogP of -0.14, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-nitrophenyl)-1H-tetrazol-5-one is sourced from PubChem (CID 135439253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).