2-[(E)-(5-aminotetrazol-1-yl)iminomethyl]-4-nitrophenol

C8H7N7O3 — CID 135504465

IUPAC2-[(E)-(5-aminotetrazol-1-yl)iminomethyl]-4-nitrophenol
SMILESNc1nnnn1/N=C/c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C8H7N7O3/c9-8-11-12-13-14(8)10-4-5-3-6(15(17)18)1-2-7(5)16/h1-4,16H,(H2,9,11,13)/b10-4+
InChIKeyPPETWAZKRNBPRP-ONNFQVAWSA-N
MW249.19 g/mol
LogP-0.25
Rot. Bonds3

About 2-[(E)-(5-aminotetrazol-1-yl)iminomethyl]-4-nitrophenol

2-[(E)-(5-aminotetrazol-1-yl)iminomethyl]-4-nitrophenol (PubChem CID 135504465) has the molecular formula C8H7N7O3 and a molecular weight of 249.19 g/mol. Its IUPAC name is 2-[(E)-(5-aminotetrazol-1-yl)iminomethyl]-4-nitrophenol.

Molecular Properties

Compound Name2-[(E)-(5-aminotetrazol-1-yl)iminomethyl]-4-nitrophenol
PubChem CID135504465
Molecular FormulaC8H7N7O3
Molecular Weight249.19 g/mol
Exact Mass249.06
IUPAC Name2-[(E)-(5-aminotetrazol-1-yl)iminomethyl]-4-nitrophenol
SMILESNc1nnnn1/N=C/c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C8H7N7O3/c9-8-11-12-13-14(8)10-4-5-3-6(15(17)18)1-2-7(5)16/h1-4,16H,(H2,9,11,13)/b10-4+
InChIKeyPPETWAZKRNBPRP-ONNFQVAWSA-N
XLogP-0.25
TPSA145.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.19
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Hydrazinecarbothioamide, 2-[(2-hydroxy-5-nitrophenyl)methylene]-
CID 3111530
2-[(E)-(dimethylhydrazinylidene)methyl]-4-nitrophenol
CID 135520025
4-nitro-2-(2H-tetraazol-5-yl)phenol
CID 3407488
(2E)-2-(2-hydroxy-5-nitrobenzylidene)hydrazinecarboximidamide
CID 135454394
Benzaldehyde, 2-hydroxy-5-nitro-, oxime
CID 86261909
(5-Phenyl-tetrazol-2-yl)-acetic acid (2-hydroxy-5-nitro-benzylidene)-hydrazide
CID 135411808
4-Nitro-2-[(E)-[1,2,4]triazol-4-yliminomethyl]-phenol
CID 135521466
2-Hydroxy-5-nitrobenzaldehyde thiosemicarbazone
CID 135478437
[(1E)-2-(2-methoxy-5-nitrophenyl)-1-azavinyl]-1H-1,2,3,4-tetraazol-5-ylamine
CID 9592842
2-hydroxy-5-nitrobenzaldehyde 1H-tetrazol-5-ylhydrazone
CID 135460499
2-Hydroxy-5-nitrobenzaldehyde phenylhydrazone
CID 86261386
6-(Hydrazinylmethylidene)-4-nitrocyclohexa-2,4-dien-1-one
CID 136116020

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(5-aminotetrazol-1-yl)iminomethyl]-4-nitrophenol?
The IUPAC name of 2-[(E)-(5-aminotetrazol-1-yl)iminomethyl]-4-nitrophenol (CID 135504465) is 2-[(E)-(5-aminotetrazol-1-yl)iminomethyl]-4-nitrophenol.
What is the SMILES notation for 2-[(E)-(5-aminotetrazol-1-yl)iminomethyl]-4-nitrophenol?
The canonical SMILES for 2-[(E)-(5-aminotetrazol-1-yl)iminomethyl]-4-nitrophenol is Nc1nnnn1/N=C/c1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of 2-[(E)-(5-aminotetrazol-1-yl)iminomethyl]-4-nitrophenol?
The InChIKey is PPETWAZKRNBPRP-ONNFQVAWSA-N. The full InChI is InChI=1S/C8H7N7O3/c9-8-11-12-13-14(8)10-4-5-3-6(15(17)18)1-2-7(5)16/h1-4,16H,(H2,9,11,13)/b10-4+.
What are the key properties of 2-[(E)-(5-aminotetrazol-1-yl)iminomethyl]-4-nitrophenol?
2-[(E)-(5-aminotetrazol-1-yl)iminomethyl]-4-nitrophenol has a molecular weight of 249.19 g/mol, XLogP of -0.25, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(5-aminotetrazol-1-yl)iminomethyl]-4-nitrophenol is sourced from PubChem (CID 135504465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).