4-[(3-nitrophenyl)methyl]-1H-tetrazol-5-one

C8H7N5O3 — CID 150670367

IUPAC4-[(3-nitrophenyl)methyl]-1H-tetrazol-5-one
SMILESO=c1[nH]nnn1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C8H7N5O3/c14-8-9-10-11-12(8)5-6-2-1-3-7(4-6)13(15)16/h1-4H,5H2,(H,9,11,14)
InChIKeyJFTFBORIJZJEMG-UHFFFAOYSA-N
MW221.18 g/mol
LogP-0.08
Rot. Bonds3

About 4-[(3-nitrophenyl)methyl]-1H-tetrazol-5-one

4-[(3-nitrophenyl)methyl]-1H-tetrazol-5-one (PubChem CID 150670367) has the molecular formula C8H7N5O3 and a molecular weight of 221.18 g/mol. Its IUPAC name is 4-[(3-nitrophenyl)methyl]-1H-tetrazol-5-one.

Molecular Properties

Compound Name4-[(3-nitrophenyl)methyl]-1H-tetrazol-5-one
PubChem CID150670367
Molecular FormulaC8H7N5O3
Molecular Weight221.18 g/mol
Exact Mass221.05
IUPAC Name4-[(3-nitrophenyl)methyl]-1H-tetrazol-5-one
SMILESO=c1[nH]nnn1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C8H7N5O3/c14-8-9-10-11-12(8)5-6-2-1-3-7(4-6)13(15)16/h1-4H,5H2,(H,9,11,14)
InChIKeyJFTFBORIJZJEMG-UHFFFAOYSA-N
XLogP-0.08
TPSA106.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.18
LogP ≤ 5-0.08
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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Related Compounds

1-[(3-nitrophenyl)methyl]tetrazol-5-amine
CID 777340
7-methyl-3-[(3-nitrophenyl)methyl]-6H-pyrazolo[4,3-d]triazin-4-one
CID 135858813
5-amino-1-[(3-nitrophenyl)methyl]triazole-4-carboxamide
CID 18558698
3-bromo-5-methyl-1-[(3-nitrophenyl)methyl]pyrazole
CID 172847975
2-[(3-nitrophenyl)methyl]-6-phenylpyridazin-3-one
CID 7659667
1-[(3-nitrophenyl)methyl]-3H-imidazo[4,5-b]pyridin-2-one
CID 83290800
1-[(3-nitrophenyl)methyl]pyrrole-2,5-diol
CID 90709675
3,5-dinitro-1-[(3-nitrophenyl)methyl]pyridin-4-one
CID 125114610
5-fluoro-1-[(3-nitrophenyl)methyl]pyrimidine-2,4-dione
CID 91623257
2-[1-[(3-nitrophenyl)methyl]triazol-4-yl]ethanol
CID 55067377
5-methoxy-1-[(3-nitrophenyl)methyl]indazole
CID 15429052
3,4-dimethyl-1-[(3-nitrophenyl)methyl]pyrano[3,2-d]pyrazol-6-one
CID 10424814

Frequently Asked Questions

What is the IUPAC name of 4-[(3-nitrophenyl)methyl]-1H-tetrazol-5-one?
The IUPAC name of 4-[(3-nitrophenyl)methyl]-1H-tetrazol-5-one (CID 150670367) is 4-[(3-nitrophenyl)methyl]-1H-tetrazol-5-one.
What is the SMILES notation for 4-[(3-nitrophenyl)methyl]-1H-tetrazol-5-one?
The canonical SMILES for 4-[(3-nitrophenyl)methyl]-1H-tetrazol-5-one is O=c1[nH]nnn1Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 4-[(3-nitrophenyl)methyl]-1H-tetrazol-5-one?
The InChIKey is JFTFBORIJZJEMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N5O3/c14-8-9-10-11-12(8)5-6-2-1-3-7(4-6)13(15)16/h1-4H,5H2,(H,9,11,14).
What are the key properties of 4-[(3-nitrophenyl)methyl]-1H-tetrazol-5-one?
4-[(3-nitrophenyl)methyl]-1H-tetrazol-5-one has a molecular weight of 221.18 g/mol, XLogP of -0.08, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-nitrophenyl)methyl]-1H-tetrazol-5-one is sourced from PubChem (CID 150670367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).