1-[(3-nitrophenyl)methyl]tetrazol-5-amine

C8H8N6O2 — CID 777340

IUPAC1-[(3-nitrophenyl)methyl]tetrazol-5-amine
SMILESNc1nnnn1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C8H8N6O2/c9-8-10-11-12-13(8)5-6-2-1-3-7(4-6)14(15)16/h1-4H,5H2,(H2,9,10,12)
InChIKeySPEVULARGVCMAO-UHFFFAOYSA-N
MW220.19 g/mol
LogP0.21
Rot. Bonds3

About 1-[(3-nitrophenyl)methyl]tetrazol-5-amine

1-[(3-nitrophenyl)methyl]tetrazol-5-amine (PubChem CID 777340) has the molecular formula C8H8N6O2 and a molecular weight of 220.19 g/mol. Its IUPAC name is 1-[(3-nitrophenyl)methyl]tetrazol-5-amine.

Molecular Properties

Compound Name1-[(3-nitrophenyl)methyl]tetrazol-5-amine
PubChem CID777340
Molecular FormulaC8H8N6O2
Molecular Weight220.19 g/mol
Exact Mass220.07
IUPAC Name1-[(3-nitrophenyl)methyl]tetrazol-5-amine
SMILESNc1nnnn1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C8H8N6O2/c9-8-10-11-12-13(8)5-6-2-1-3-7(4-6)14(15)16/h1-4H,5H2,(H2,9,10,12)
InChIKeySPEVULARGVCMAO-UHFFFAOYSA-N
XLogP0.21
TPSA112.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.19
LogP ≤ 50.21
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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Related Compounds

5-amino-1-[(3-nitrophenyl)methyl]triazole-4-carboxamide
CID 18558698
1-[(3-fluorophenyl)methyl]tetrazol-5-amine
CID 79506981
4-[(3-nitrophenyl)methyl]-1H-tetrazol-5-one
CID 150670367
6,7-dimethoxy-4-[1-[(3-nitrophenyl)methyl]tetrazol-5-yl]quinazoline;3-[[5-(6,7-dimethoxyquinazolin-4-yl)tetrazol-1-yl]methyl]aniline
CID 159147051
7-methyl-3-[(3-nitrophenyl)methyl]-6H-pyrazolo[4,3-d]triazin-4-one
CID 135858813
3-bromo-5-methyl-1-[(3-nitrophenyl)methyl]pyrazole
CID 172847975
5-benzylselanyl-1-[(3,5-dinitrophenyl)methyl]tetrazole
CID 122191484
1-[(3-nitrophenyl)methyl]pyrrole-2,5-diol
CID 90709675
1-butyl-N-[(3-nitrophenyl)methyl]tetrazol-5-amine
CID 4725630
2-[1-[(3-nitrophenyl)methyl]triazol-4-yl]ethanol
CID 55067377
5-nitro-1-[(3-nitrophenyl)methyl]-2-oxopyridine-3-carboxamide
CID 34349709
1-[(3,4-dimethoxyphenyl)methyl]tetrazol-5-amine
CID 79506309

Frequently Asked Questions

What is the IUPAC name of 1-[(3-nitrophenyl)methyl]tetrazol-5-amine?
The IUPAC name of 1-[(3-nitrophenyl)methyl]tetrazol-5-amine (CID 777340) is 1-[(3-nitrophenyl)methyl]tetrazol-5-amine.
What is the SMILES notation for 1-[(3-nitrophenyl)methyl]tetrazol-5-amine?
The canonical SMILES for 1-[(3-nitrophenyl)methyl]tetrazol-5-amine is Nc1nnnn1Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-[(3-nitrophenyl)methyl]tetrazol-5-amine?
The InChIKey is SPEVULARGVCMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N6O2/c9-8-10-11-12-13(8)5-6-2-1-3-7(4-6)14(15)16/h1-4H,5H2,(H2,9,10,12).
What are the key properties of 1-[(3-nitrophenyl)methyl]tetrazol-5-amine?
1-[(3-nitrophenyl)methyl]tetrazol-5-amine has a molecular weight of 220.19 g/mol, XLogP of 0.21, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-nitrophenyl)methyl]tetrazol-5-amine is sourced from PubChem (CID 777340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).