3,5-dibromo-2-methoxy-N-(2-prop-2-enyltetrazol-5-yl)benzamide

C12H11Br2N5O2 — CID 17177288

IUPAC3,5-dibromo-2-methoxy-N-(2-prop-2-enyltetrazol-5-yl)benzamide
SMILESC=CCn1nnc(NC(=O)c2cc(Br)cc(Br)c2OC)n1
InChIInChI=1S/C12H11Br2N5O2/c1-3-4-19-17-12(16-18-19)15-11(20)8-5-7(13)6-9(14)10(8)21-2/h3,5-6H,1,4H2,2H3,(H,15,17,20)
InChIKeySPUFYMDBYAPDMY-UHFFFAOYSA-N
MW417.06 g/mol
LogP2.64
Rot. Bonds5

About 3,5-dibromo-2-methoxy-N-(2-prop-2-enyltetrazol-5-yl)benzamide

3,5-dibromo-2-methoxy-N-(2-prop-2-enyltetrazol-5-yl)benzamide (PubChem CID 17177288) has the molecular formula C12H11Br2N5O2 and a molecular weight of 417.06 g/mol. Its IUPAC name is 3,5-dibromo-2-methoxy-N-(2-prop-2-enyltetrazol-5-yl)benzamide.

Molecular Properties

Compound Name3,5-dibromo-2-methoxy-N-(2-prop-2-enyltetrazol-5-yl)benzamide
PubChem CID17177288
Molecular FormulaC12H11Br2N5O2
Molecular Weight417.06 g/mol
Exact Mass414.93
IUPAC Name3,5-dibromo-2-methoxy-N-(2-prop-2-enyltetrazol-5-yl)benzamide
SMILESC=CCn1nnc(NC(=O)c2cc(Br)cc(Br)c2OC)n1
InChIInChI=1S/C12H11Br2N5O2/c1-3-4-19-17-12(16-18-19)15-11(20)8-5-7(13)6-9(14)10(8)21-2/h3,5-6H,1,4H2,2H3,(H,15,17,20)
InChIKeySPUFYMDBYAPDMY-UHFFFAOYSA-N
XLogP2.64
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.06
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-2-methoxy-N-(2-prop-2-enyltetrazol-5-yl)benzamide?
The IUPAC name of 3,5-dibromo-2-methoxy-N-(2-prop-2-enyltetrazol-5-yl)benzamide (CID 17177288) is 3,5-dibromo-2-methoxy-N-(2-prop-2-enyltetrazol-5-yl)benzamide.
What is the SMILES notation for 3,5-dibromo-2-methoxy-N-(2-prop-2-enyltetrazol-5-yl)benzamide?
The canonical SMILES for 3,5-dibromo-2-methoxy-N-(2-prop-2-enyltetrazol-5-yl)benzamide is C=CCn1nnc(NC(=O)c2cc(Br)cc(Br)c2OC)n1.
What is the InChIKey of 3,5-dibromo-2-methoxy-N-(2-prop-2-enyltetrazol-5-yl)benzamide?
The InChIKey is SPUFYMDBYAPDMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Br2N5O2/c1-3-4-19-17-12(16-18-19)15-11(20)8-5-7(13)6-9(14)10(8)21-2/h3,5-6H,1,4H2,2H3,(H,15,17,20).
What are the key properties of 3,5-dibromo-2-methoxy-N-(2-prop-2-enyltetrazol-5-yl)benzamide?
3,5-dibromo-2-methoxy-N-(2-prop-2-enyltetrazol-5-yl)benzamide has a molecular weight of 417.06 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-2-methoxy-N-(2-prop-2-enyltetrazol-5-yl)benzamide is sourced from PubChem (CID 17177288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).