4-bromo-2-methoxy-6-(2H-tetrazol-5-yliminomethyl)phenol

C9H8BrN5O2 — CID 136629730

IUPAC4-bromo-2-methoxy-6-(2H-tetrazol-5-yliminomethyl)phenol
SMILESCOc1cc(Br)cc(C=Nc2nn[nH]n2)c1O
InChIInChI=1S/C9H8BrN5O2/c1-17-7-3-6(10)2-5(8(7)16)4-11-9-12-14-15-13-9/h2-4,16H,1H3,(H,12,13,14,15)
InChIKeyXNDNLSOCUJJWOF-UHFFFAOYSA-N
MW298.10 g/mol
LogP1.43
Rot. Bonds3

About 4-bromo-2-methoxy-6-(2H-tetrazol-5-yliminomethyl)phenol

4-bromo-2-methoxy-6-(2H-tetrazol-5-yliminomethyl)phenol (PubChem CID 136629730) has the molecular formula C9H8BrN5O2 and a molecular weight of 298.10 g/mol. Its IUPAC name is 4-bromo-2-methoxy-6-(2H-tetrazol-5-yliminomethyl)phenol.

Molecular Properties

Compound Name4-bromo-2-methoxy-6-(2H-tetrazol-5-yliminomethyl)phenol
PubChem CID136629730
Molecular FormulaC9H8BrN5O2
Molecular Weight298.10 g/mol
Exact Mass296.99
IUPAC Name4-bromo-2-methoxy-6-(2H-tetrazol-5-yliminomethyl)phenol
SMILESCOc1cc(Br)cc(C=Nc2nn[nH]n2)c1O
InChIInChI=1S/C9H8BrN5O2/c1-17-7-3-6(10)2-5(8(7)16)4-11-9-12-14-15-13-9/h2-4,16H,1H3,(H,12,13,14,15)
InChIKeyXNDNLSOCUJJWOF-UHFFFAOYSA-N
XLogP1.43
TPSA96.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.10
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-Bromo-2-[[(2-hydroxyethyl)imino]methyl]-6-methoxyphenol
CID 136076120
4-Bromo-2-[(cyclopropylimino)methyl]-6-methoxyphenol
CID 136076138
4-bromo-2-methoxy-6-[(E)-5H-tetrazol-5-yliminomethyl]phenol
CID 136076105
4-bromo-2-methoxy-6-[(E)-2H-tetrazol-5-yliminomethyl]phenol
CID 136236257
2-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-1-hydroxyguanidine
CID 135476468
(6E)-4-bromo-2-methoxy-6-[(1H-1,2,4-triazol-5-ylamino)methylidene]cyclohexa-2,4-dien-1-one
CID 135421757
5-Bromo-2-hydroxy-3-methoxybenzenecarbaldehyde oxime
CID 135478080
4-bromo-2-methoxy-6-(1H-1,2,4-triazol-5-yliminomethyl)phenol
CID 779145
4-bromo-2-methoxy-6-(5H-tetrazol-5-yliminomethyl)phenol
CID 147115486
2-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-1-hydroxyguanidine
CID 172944410
5-[(2E)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one
CID 135704601
4-Bromo-2-methanimidoyl-6-methoxyphenol
CID 136498235

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methoxy-6-(2H-tetrazol-5-yliminomethyl)phenol?
The IUPAC name of 4-bromo-2-methoxy-6-(2H-tetrazol-5-yliminomethyl)phenol (CID 136629730) is 4-bromo-2-methoxy-6-(2H-tetrazol-5-yliminomethyl)phenol.
What is the SMILES notation for 4-bromo-2-methoxy-6-(2H-tetrazol-5-yliminomethyl)phenol?
The canonical SMILES for 4-bromo-2-methoxy-6-(2H-tetrazol-5-yliminomethyl)phenol is COc1cc(Br)cc(C=Nc2nn[nH]n2)c1O.
What is the InChIKey of 4-bromo-2-methoxy-6-(2H-tetrazol-5-yliminomethyl)phenol?
The InChIKey is XNDNLSOCUJJWOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrN5O2/c1-17-7-3-6(10)2-5(8(7)16)4-11-9-12-14-15-13-9/h2-4,16H,1H3,(H,12,13,14,15).
What are the key properties of 4-bromo-2-methoxy-6-(2H-tetrazol-5-yliminomethyl)phenol?
4-bromo-2-methoxy-6-(2H-tetrazol-5-yliminomethyl)phenol has a molecular weight of 298.10 g/mol, XLogP of 1.43, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methoxy-6-(2H-tetrazol-5-yliminomethyl)phenol is sourced from PubChem (CID 136629730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).