(E)-3-(5-bromo-2-methoxyphenyl)-N-(2-methyltetrazol-5-yl)prop-2-enamide

C12H12BrN5O2 — CID 953407

IUPAC(E)-3-(5-bromo-2-methoxyphenyl)-N-(2-methyltetrazol-5-yl)prop-2-enamide
SMILESCOc1ccc(Br)cc1/C=C/C(=O)Nc1nnn(C)n1
InChIInChI=1S/C12H12BrN5O2/c1-18-16-12(15-17-18)14-11(19)6-3-8-7-9(13)4-5-10(8)20-2/h3-7H,1-2H3,(H,14,16,19)/b6-3+
InChIKeyBEEDUIPFLNHKND-ZZXKWVIFSA-N
MW338.17 g/mol
LogP1.63
Rot. Bonds4

About (E)-3-(5-bromo-2-methoxyphenyl)-N-(2-methyltetrazol-5-yl)prop-2-enamide

(E)-3-(5-bromo-2-methoxyphenyl)-N-(2-methyltetrazol-5-yl)prop-2-enamide (PubChem CID 953407) has the molecular formula C12H12BrN5O2 and a molecular weight of 338.17 g/mol. Its IUPAC name is (E)-3-(5-bromo-2-methoxyphenyl)-N-(2-methyltetrazol-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromo-2-methoxyphenyl)-N-(2-methyltetrazol-5-yl)prop-2-enamide
PubChem CID953407
Molecular FormulaC12H12BrN5O2
Molecular Weight338.17 g/mol
Exact Mass337.02
IUPAC Name(E)-3-(5-bromo-2-methoxyphenyl)-N-(2-methyltetrazol-5-yl)prop-2-enamide
SMILESCOc1ccc(Br)cc1/C=C/C(=O)Nc1nnn(C)n1
InChIInChI=1S/C12H12BrN5O2/c1-18-16-12(15-17-18)14-11(19)6-3-8-7-9(13)4-5-10(8)20-2/h3-7H,1-2H3,(H,14,16,19)/b6-3+
InChIKeyBEEDUIPFLNHKND-ZZXKWVIFSA-N
XLogP1.63
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.17
LogP ≤ 51.63
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-2-methoxyphenyl)-N-(2-methyltetrazol-5-yl)prop-2-enamide?
The IUPAC name of (E)-3-(5-bromo-2-methoxyphenyl)-N-(2-methyltetrazol-5-yl)prop-2-enamide (CID 953407) is (E)-3-(5-bromo-2-methoxyphenyl)-N-(2-methyltetrazol-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromo-2-methoxyphenyl)-N-(2-methyltetrazol-5-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(5-bromo-2-methoxyphenyl)-N-(2-methyltetrazol-5-yl)prop-2-enamide is COc1ccc(Br)cc1/C=C/C(=O)Nc1nnn(C)n1.
What is the InChIKey of (E)-3-(5-bromo-2-methoxyphenyl)-N-(2-methyltetrazol-5-yl)prop-2-enamide?
The InChIKey is BEEDUIPFLNHKND-ZZXKWVIFSA-N. The full InChI is InChI=1S/C12H12BrN5O2/c1-18-16-12(15-17-18)14-11(19)6-3-8-7-9(13)4-5-10(8)20-2/h3-7H,1-2H3,(H,14,16,19)/b6-3+.
What are the key properties of (E)-3-(5-bromo-2-methoxyphenyl)-N-(2-methyltetrazol-5-yl)prop-2-enamide?
(E)-3-(5-bromo-2-methoxyphenyl)-N-(2-methyltetrazol-5-yl)prop-2-enamide has a molecular weight of 338.17 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromo-2-methoxyphenyl)-N-(2-methyltetrazol-5-yl)prop-2-enamide is sourced from PubChem (CID 953407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).