1-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]tetrazol-5-amine

C9H7BrN6O2 — CID 3626504

IUPAC1-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]tetrazol-5-amine
SMILESNc1nnnn1N=Cc1cc2c(cc1Br)OCO2
InChIInChI=1S/C9H7BrN6O2/c10-6-2-8-7(17-4-18-8)1-5(6)3-12-16-9(11)13-14-15-16/h1-3H,4H2,(H2,11,13,15)
InChIKeyJFNIYHUCGZLRIL-UHFFFAOYSA-N
MW311.10 g/mol
LogP0.63
Rot. Bonds2

About 1-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]tetrazol-5-amine

1-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]tetrazol-5-amine (PubChem CID 3626504) has the molecular formula C9H7BrN6O2 and a molecular weight of 311.10 g/mol. Its IUPAC name is 1-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]tetrazol-5-amine.

Molecular Properties

Compound Name1-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]tetrazol-5-amine
PubChem CID3626504
Molecular FormulaC9H7BrN6O2
Molecular Weight311.10 g/mol
Exact Mass309.98
IUPAC Name1-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]tetrazol-5-amine
SMILESNc1nnnn1N=Cc1cc2c(cc1Br)OCO2
InChIInChI=1S/C9H7BrN6O2/c10-6-2-8-7(17-4-18-8)1-5(6)3-12-16-9(11)13-14-15-16/h1-3H,4H2,(H2,11,13,15)
InChIKeyJFNIYHUCGZLRIL-UHFFFAOYSA-N
XLogP0.63
TPSA100.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.10
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]tetrazol-5-amine?
The IUPAC name of 1-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]tetrazol-5-amine (CID 3626504) is 1-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]tetrazol-5-amine.
What is the SMILES notation for 1-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]tetrazol-5-amine?
The canonical SMILES for 1-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]tetrazol-5-amine is Nc1nnnn1N=Cc1cc2c(cc1Br)OCO2.
What is the InChIKey of 1-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]tetrazol-5-amine?
The InChIKey is JFNIYHUCGZLRIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN6O2/c10-6-2-8-7(17-4-18-8)1-5(6)3-12-16-9(11)13-14-15-16/h1-3H,4H2,(H2,11,13,15).
What are the key properties of 1-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]tetrazol-5-amine?
1-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]tetrazol-5-amine has a molecular weight of 311.10 g/mol, XLogP of 0.63, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]tetrazol-5-amine is sourced from PubChem (CID 3626504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).