3-(3,5-dibromo-2-methoxyphenyl)-N-(2-methyltetrazol-5-yl)prop-2-enamide

C12H11Br2N5O2 — CID 1396939

IUPAC3-(3,5-dibromo-2-methoxyphenyl)-N-(2-methyltetrazol-5-yl)prop-2-enamide
SMILESCOc1c(Br)cc(Br)cc1C=CC(=O)Nc1nnn(C)n1
InChIInChI=1S/C12H11Br2N5O2/c1-19-17-12(16-18-19)15-10(20)4-3-7-5-8(13)6-9(14)11(7)21-2/h3-6H,1-2H3,(H,15,17,20)
InChIKeyVTLWMDFUTXMATB-UHFFFAOYSA-N
MW417.06 g/mol
LogP2.40
Rot. Bonds4

About 3-(3,5-dibromo-2-methoxyphenyl)-N-(2-methyltetrazol-5-yl)prop-2-enamide

3-(3,5-dibromo-2-methoxyphenyl)-N-(2-methyltetrazol-5-yl)prop-2-enamide (PubChem CID 1396939) has the molecular formula C12H11Br2N5O2 and a molecular weight of 417.06 g/mol. Its IUPAC name is 3-(3,5-dibromo-2-methoxyphenyl)-N-(2-methyltetrazol-5-yl)prop-2-enamide.

Molecular Properties

Compound Name3-(3,5-dibromo-2-methoxyphenyl)-N-(2-methyltetrazol-5-yl)prop-2-enamide
PubChem CID1396939
Molecular FormulaC12H11Br2N5O2
Molecular Weight417.06 g/mol
Exact Mass414.93
IUPAC Name3-(3,5-dibromo-2-methoxyphenyl)-N-(2-methyltetrazol-5-yl)prop-2-enamide
SMILESCOc1c(Br)cc(Br)cc1C=CC(=O)Nc1nnn(C)n1
InChIInChI=1S/C12H11Br2N5O2/c1-19-17-12(16-18-19)15-10(20)4-3-7-5-8(13)6-9(14)11(7)21-2/h3-6H,1-2H3,(H,15,17,20)
InChIKeyVTLWMDFUTXMATB-UHFFFAOYSA-N
XLogP2.40
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.06
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3,5-dibromo-2-methoxy-N-(2-propyltetrazol-5-yl)benzamide
CID 663030
(2E)-3-(5-bromo-2-methoxyphenyl)-N-(2-propyl-2H-tetrazol-5-yl)prop-2-enamide
CID 1397292
N-(3,5-dibromo-2-methoxybenzyl)-2-ethyl-2H-tetrazol-5-amine
CID 39860663
N-(3,5-dibromo-2-methoxybenzyl)-2-propyl-2H-tetrazol-5-amine
CID 39860706
3-(5-bromo-2-methoxyphenyl)-N-(2-methyltetrazol-5-yl)prop-2-enamide
CID 953406
(E)-3-(5-bromo-2-methoxyphenyl)-N-(2-methyltetrazol-5-yl)prop-2-enamide
CID 953407
(E)-3-(3,5-dibromo-2-methoxyphenyl)-N-(2-methyltetrazol-5-yl)prop-2-enamide
CID 1396940
3-(5-bromo-2-methoxyphenyl)-N-(2-propyltetrazol-5-yl)prop-2-enamide
CID 1397291
3,5-dibromo-2-methoxy-N-(2-methyl-2H-tetrazol-5-yl)benzamide
CID 1964719
3-(3,5-dibromo-2-methoxyphenyl)-N-(2-propyltetrazol-5-yl)prop-2-enamide
CID 3333182
2-(2,4-dibromo-6-methylphenoxy)-N-(2-propyltetrazol-5-yl)acetamide
CID 3333298
3-(3,5-dibromo-2-methoxyphenyl)-N-[(2-propyltetrazol-5-yl)carbamothioyl]prop-2-enamide
CID 3343916

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dibromo-2-methoxyphenyl)-N-(2-methyltetrazol-5-yl)prop-2-enamide?
The IUPAC name of 3-(3,5-dibromo-2-methoxyphenyl)-N-(2-methyltetrazol-5-yl)prop-2-enamide (CID 1396939) is 3-(3,5-dibromo-2-methoxyphenyl)-N-(2-methyltetrazol-5-yl)prop-2-enamide.
What is the SMILES notation for 3-(3,5-dibromo-2-methoxyphenyl)-N-(2-methyltetrazol-5-yl)prop-2-enamide?
The canonical SMILES for 3-(3,5-dibromo-2-methoxyphenyl)-N-(2-methyltetrazol-5-yl)prop-2-enamide is COc1c(Br)cc(Br)cc1C=CC(=O)Nc1nnn(C)n1.
What is the InChIKey of 3-(3,5-dibromo-2-methoxyphenyl)-N-(2-methyltetrazol-5-yl)prop-2-enamide?
The InChIKey is VTLWMDFUTXMATB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Br2N5O2/c1-19-17-12(16-18-19)15-10(20)4-3-7-5-8(13)6-9(14)11(7)21-2/h3-6H,1-2H3,(H,15,17,20).
What are the key properties of 3-(3,5-dibromo-2-methoxyphenyl)-N-(2-methyltetrazol-5-yl)prop-2-enamide?
3-(3,5-dibromo-2-methoxyphenyl)-N-(2-methyltetrazol-5-yl)prop-2-enamide has a molecular weight of 417.06 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dibromo-2-methoxyphenyl)-N-(2-methyltetrazol-5-yl)prop-2-enamide is sourced from PubChem (CID 1396939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).