[4-(prop-2-enoylamino)phenyl] 2-bromo-2-methylpropanoate

C13H14BrNO3 — CID 102031609

IUPAC[4-(prop-2-enoylamino)phenyl] 2-bromo-2-methylpropanoate
SMILESC=CC(=O)Nc1ccc(OC(=O)C(C)(C)Br)cc1
InChIInChI=1S/C13H14BrNO3/c1-4-11(16)15-9-5-7-10(8-6-9)18-12(17)13(2,3)14/h4-8H,1H2,2-3H3,(H,15,16)
InChIKeyIZWGKRGWSAUVNA-UHFFFAOYSA-N
MW312.16 g/mol
LogP2.89
Rot. Bonds4

About [4-(prop-2-enoylamino)phenyl] 2-bromo-2-methylpropanoate

[4-(prop-2-enoylamino)phenyl] 2-bromo-2-methylpropanoate (PubChem CID 102031609) has the molecular formula C13H14BrNO3 and a molecular weight of 312.16 g/mol. Its IUPAC name is [4-(prop-2-enoylamino)phenyl] 2-bromo-2-methylpropanoate.

Molecular Properties

Compound Name[4-(prop-2-enoylamino)phenyl] 2-bromo-2-methylpropanoate
PubChem CID102031609
Molecular FormulaC13H14BrNO3
Molecular Weight312.16 g/mol
Exact Mass311.02
IUPAC Name[4-(prop-2-enoylamino)phenyl] 2-bromo-2-methylpropanoate
SMILESC=CC(=O)Nc1ccc(OC(=O)C(C)(C)Br)cc1
InChIInChI=1S/C13H14BrNO3/c1-4-11(16)15-9-5-7-10(8-6-9)18-12(17)13(2,3)14/h4-8H,1H2,2-3H3,(H,15,16)
InChIKeyIZWGKRGWSAUVNA-UHFFFAOYSA-N
XLogP2.89
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.16
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-oxo-3-[4-(prop-2-enoylamino)phenoxy]propanoic acid
CID 163511042
N-[4-[4-(1,1-difluoroethyl)phenoxy]phenyl]prop-2-enamide
CID 135302300
tert-butyl N-[4-(prop-2-enoylamino)phenyl]carbamate
CID 70001681
N-[4-(4-methoxyphenoxy)phenyl]prop-2-enamide
CID 135290524
N-(4-propan-2-yloxyphenyl)prop-2-enamide
CID 43616366
[4-[[4-(prop-2-enoylamino)phenyl]diazenyl]phenyl] prop-2-enoate
CID 138481562
tris[4-[2-[4-(prop-2-enoylamino)phenyl]propan-2-yl]phenyl] phosphate
CID 91029809
[4-(prop-2-enoylamino)phenyl]mercury
CID 67534138
N-[4-(4-ethoxyanilino)phenyl]prop-2-enamide
CID 19795365
N-(4-methoxyphenyl)-4-(prop-2-enoylamino)benzamide
CID 166403507
[4-(prop-2-enoylamino)phenyl] (E)-3-phenylprop-2-enoate
CID 59668526
[4-[1,2,2-tris[4-(2-bromo-2-methylpropanoyl)oxyphenyl]ethyl]phenyl] 2-bromo-2-methylpropanoate
CID 140527532

Frequently Asked Questions

What is the IUPAC name of [4-(prop-2-enoylamino)phenyl] 2-bromo-2-methylpropanoate?
The IUPAC name of [4-(prop-2-enoylamino)phenyl] 2-bromo-2-methylpropanoate (CID 102031609) is [4-(prop-2-enoylamino)phenyl] 2-bromo-2-methylpropanoate.
What is the SMILES notation for [4-(prop-2-enoylamino)phenyl] 2-bromo-2-methylpropanoate?
The canonical SMILES for [4-(prop-2-enoylamino)phenyl] 2-bromo-2-methylpropanoate is C=CC(=O)Nc1ccc(OC(=O)C(C)(C)Br)cc1.
What is the InChIKey of [4-(prop-2-enoylamino)phenyl] 2-bromo-2-methylpropanoate?
The InChIKey is IZWGKRGWSAUVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO3/c1-4-11(16)15-9-5-7-10(8-6-9)18-12(17)13(2,3)14/h4-8H,1H2,2-3H3,(H,15,16).
What are the key properties of [4-(prop-2-enoylamino)phenyl] 2-bromo-2-methylpropanoate?
[4-(prop-2-enoylamino)phenyl] 2-bromo-2-methylpropanoate has a molecular weight of 312.16 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(prop-2-enoylamino)phenyl] 2-bromo-2-methylpropanoate is sourced from PubChem (CID 102031609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).