1-[(Z)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]tetrazol-5-amine

C12H13BrN6O2 — CID 6068593

IUPAC1-[(Z)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]tetrazol-5-amine
SMILESC=CCOc1c(Br)cc(/C=N\n2nnnc2N)cc1OC
InChIInChI=1S/C12H13BrN6O2/c1-3-4-21-11-9(13)5-8(6-10(11)20-2)7-15-19-12(14)16-17-18-19/h3,5-7H,1,4H2,2H3,(H2,14,16,18)/b15-7-
InChIKeyJEVZMQNMRFWVIZ-CHHVJCJISA-N
MW353.18 g/mol
LogP1.47
Rot. Bonds6

About 1-[(Z)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]tetrazol-5-amine

1-[(Z)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]tetrazol-5-amine (PubChem CID 6068593) has the molecular formula C12H13BrN6O2 and a molecular weight of 353.18 g/mol. Its IUPAC name is 1-[(Z)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]tetrazol-5-amine.

Molecular Properties

Compound Name1-[(Z)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]tetrazol-5-amine
PubChem CID6068593
Molecular FormulaC12H13BrN6O2
Molecular Weight353.18 g/mol
Exact Mass352.03
IUPAC Name1-[(Z)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]tetrazol-5-amine
SMILESC=CCOc1c(Br)cc(/C=N\n2nnnc2N)cc1OC
InChIInChI=1S/C12H13BrN6O2/c1-3-4-21-11-9(13)5-8(6-10(11)20-2)7-15-19-12(14)16-17-18-19/h3,5-7H,1,4H2,2H3,(H2,14,16,18)/b15-7-
InChIKeyJEVZMQNMRFWVIZ-CHHVJCJISA-N
XLogP1.47
TPSA100.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.18
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]tetrazol-5-amine?
The IUPAC name of 1-[(Z)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]tetrazol-5-amine (CID 6068593) is 1-[(Z)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]tetrazol-5-amine.
What is the SMILES notation for 1-[(Z)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]tetrazol-5-amine?
The canonical SMILES for 1-[(Z)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]tetrazol-5-amine is C=CCOc1c(Br)cc(/C=N\n2nnnc2N)cc1OC.
What is the InChIKey of 1-[(Z)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]tetrazol-5-amine?
The InChIKey is JEVZMQNMRFWVIZ-CHHVJCJISA-N. The full InChI is InChI=1S/C12H13BrN6O2/c1-3-4-21-11-9(13)5-8(6-10(11)20-2)7-15-19-12(14)16-17-18-19/h3,5-7H,1,4H2,2H3,(H2,14,16,18)/b15-7-.
What are the key properties of 1-[(Z)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]tetrazol-5-amine?
1-[(Z)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]tetrazol-5-amine has a molecular weight of 353.18 g/mol, XLogP of 1.47, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]tetrazol-5-amine is sourced from PubChem (CID 6068593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).