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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Related Compounds

3,4,5-trimethoxy-N-(2-prop-2-enyltetrazol-5-yl)benzamide
CID 17177286
3-methoxy-N-(2-prop-2-enyltetrazol-5-yl)benzamide
CID 17177264
3,5-dimethyl-N-(2-prop-2-enyltetrazol-5-yl)benzamide
CID 17177253
3-bromo-4-ethoxy-N-(2-prop-2-enyltetrazol-5-yl)benzamide
CID 17177279
3,5-dibromo-N-[4-[(3,5-dibromo-2-methoxybenzoyl)amino]phenyl]-2-methoxybenzamide
CID 5142163
3,4-dichloro-N-(2-prop-2-enyltetrazol-5-yl)benzamide
CID 17177274
4-propan-2-yloxy-N-(2-prop-2-enyltetrazol-5-yl)benzamide
CID 17177283
5-bromo-N-(2-butyltetrazol-5-yl)-2-methoxybenzamide
CID 3996264
N-(2-prop-2-enyltetrazol-5-yl)pyridine-3-carboxamide
CID 17027338
N-(2-prop-2-enyltetrazol-5-yl)hexanamide
CID 17177295
3,5-dibromo-2-methoxy-N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
CID 3448636
5-(3,4-dichlorophenyl)-N-(2-prop-2-enyltetrazol-5-yl)furan-2-carboxamide
CID 17027340

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).