[2-[(E)-3-azidobut-1-enyl]-4-bromophenyl] acetate

C12H12BrN3O2 — CID 57327428

IUPAC[2-[(E)-3-azidobut-1-enyl]-4-bromophenyl] acetate
SMILESCC(=O)Oc1ccc(Br)cc1/C=C/C(C)N=[N+]=[N-]
InChIInChI=1S/C12H12BrN3O2/c1-8(15-16-14)3-4-10-7-11(13)5-6-12(10)18-9(2)17/h3-8H,1-2H3/b4-3+
InChIKeyIGQQTOVSRPEERU-ONEGZZNKSA-N
MW310.15 g/mol
LogP4.09
Rot. Bonds4

About [2-[(E)-3-azidobut-1-enyl]-4-bromophenyl] acetate

[2-[(E)-3-azidobut-1-enyl]-4-bromophenyl] acetate (PubChem CID 57327428) has the molecular formula C12H12BrN3O2 and a molecular weight of 310.15 g/mol. Its IUPAC name is [2-[(E)-3-azidobut-1-enyl]-4-bromophenyl] acetate.

Molecular Properties

Compound Name[2-[(E)-3-azidobut-1-enyl]-4-bromophenyl] acetate
PubChem CID57327428
Molecular FormulaC12H12BrN3O2
Molecular Weight310.15 g/mol
Exact Mass309.01
IUPAC Name[2-[(E)-3-azidobut-1-enyl]-4-bromophenyl] acetate
SMILESCC(=O)Oc1ccc(Br)cc1/C=C/C(C)N=[N+]=[N-]
InChIInChI=1S/C12H12BrN3O2/c1-8(15-16-14)3-4-10-7-11(13)5-6-12(10)18-9(2)17/h3-8H,1-2H3/b4-3+
InChIKeyIGQQTOVSRPEERU-ONEGZZNKSA-N
XLogP4.09
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.15
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

[4-bromo-2-[(E)-2-(6-methyl-2-pyridinyl)ethenyl]phenyl] acetate
CID 69157280
[4-acetyloxy-3-(3-azido-3-oxoprop-1-enyl)phenyl] acetate
CID 71336908
[4-bromo-2-(2-chloro-3,3,3-trifluoroprop-1-enyl)phenyl] acetate
CID 74429811
[4-bromo-2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenyl] acetate
CID 126319137
[4-bromo-2-(hydroxymethyl)phenyl] acetate
CID 130978609
(E)-4-(5-bromo-2-propoxyphenyl)but-3-en-2-amine
CID 103091541
2-[4-bromo-2-[(E)-2-bromoethenyl]phenoxy]propanoic acid
CID 138686194
(2S)-2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-N-propylpropanamide
CID 8733792
(2-ethoxyphenyl) (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate
CID 19206569
2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]butanoic acid
CID 43387360
(E)-3-(5-bromo-2-methoxyphenyl)-N-(diaminomethylidene)prop-2-enamide
CID 11358434
(E)-3-(5-bromo-2-ethoxyphenyl)-1-(4-bromophenyl)prop-2-en-1-one
CID 19541408

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-3-azidobut-1-enyl]-4-bromophenyl] acetate?
The IUPAC name of [2-[(E)-3-azidobut-1-enyl]-4-bromophenyl] acetate (CID 57327428) is [2-[(E)-3-azidobut-1-enyl]-4-bromophenyl] acetate.
What is the SMILES notation for [2-[(E)-3-azidobut-1-enyl]-4-bromophenyl] acetate?
The canonical SMILES for [2-[(E)-3-azidobut-1-enyl]-4-bromophenyl] acetate is CC(=O)Oc1ccc(Br)cc1/C=C/C(C)N=[N+]=[N-].
What is the InChIKey of [2-[(E)-3-azidobut-1-enyl]-4-bromophenyl] acetate?
The InChIKey is IGQQTOVSRPEERU-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H12BrN3O2/c1-8(15-16-14)3-4-10-7-11(13)5-6-12(10)18-9(2)17/h3-8H,1-2H3/b4-3+.
What are the key properties of [2-[(E)-3-azidobut-1-enyl]-4-bromophenyl] acetate?
[2-[(E)-3-azidobut-1-enyl]-4-bromophenyl] acetate has a molecular weight of 310.15 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-3-azidobut-1-enyl]-4-bromophenyl] acetate is sourced from PubChem (CID 57327428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).