(E)-4-(3-bromo-2-hydroxyphenyl)-N-methoxy-N-methylbut-2-enamide

C12H14BrNO3 — CID 122371874

IUPAC(E)-4-(3-bromo-2-hydroxyphenyl)-N-methoxy-N-methylbut-2-enamide
SMILESCON(C)C(=O)/C=C/Cc1cccc(Br)c1O
InChIInChI=1S/C12H14BrNO3/c1-14(17-2)11(15)8-4-6-9-5-3-7-10(13)12(9)16/h3-5,7-8,16H,6H2,1-2H3/b8-4+
InChIKeyHNEICHDIPQFBFS-XBXARRHUSA-N
MW300.15 g/mol
LogP2.27
Rot. Bonds4

About (E)-4-(3-bromo-2-hydroxyphenyl)-N-methoxy-N-methylbut-2-enamide

(E)-4-(3-bromo-2-hydroxyphenyl)-N-methoxy-N-methylbut-2-enamide (PubChem CID 122371874) has the molecular formula C12H14BrNO3 and a molecular weight of 300.15 g/mol. Its IUPAC name is (E)-4-(3-bromo-2-hydroxyphenyl)-N-methoxy-N-methylbut-2-enamide.

Molecular Properties

Compound Name(E)-4-(3-bromo-2-hydroxyphenyl)-N-methoxy-N-methylbut-2-enamide
PubChem CID122371874
Molecular FormulaC12H14BrNO3
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Name(E)-4-(3-bromo-2-hydroxyphenyl)-N-methoxy-N-methylbut-2-enamide
SMILESCON(C)C(=O)/C=C/Cc1cccc(Br)c1O
InChIInChI=1S/C12H14BrNO3/c1-14(17-2)11(15)8-4-6-9-5-3-7-10(13)12(9)16/h3-5,7-8,16H,6H2,1-2H3/b8-4+
InChIKeyHNEICHDIPQFBFS-XBXARRHUSA-N
XLogP2.27
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(3-bromo-2-hydroxyphenyl)propanoate
CID 150268670
methyl 2-amino-3-(3-bromo-2-hydroxyphenyl)propanoate
CID 170883663
(E)-3-(6-bromo-2-pyridinyl)-N-methoxy-N-methylprop-2-enamide
CID 118432044
2-bromo-6-(2-hydroxyethyl)phenol
CID 57283538
2-[(3-bromo-2-hydroxyphenyl)methyl-ethylamino]acetamide
CID 103104513
(Z)-3-(2,3-dichlorophenyl)-N-methoxy-N-methylprop-2-enamide
CID 97305734
methyl (Z)-5-(2-bromophenyl)pent-3-enoate
CID 117267944
(E)-N-[(2-bromophenyl)methyl]-3-(3,5-dimethoxyphenyl)-N-methylprop-2-enamide
CID 39995953
2-bromo-6-[[methyl(2-propan-2-yloxyethyl)amino]methyl]phenol
CID 82982903
2-bromo-N-methoxy-N-methylbenzamide
CID 46318655
5-(2-methoxyphenyl)pent-3-en-2-one
CID 56996331
methyl N-[4-[(3-bromo-2-hydroxyphenyl)methylamino]phenyl]carbamate
CID 61391356

Frequently Asked Questions

What is the IUPAC name of (E)-4-(3-bromo-2-hydroxyphenyl)-N-methoxy-N-methylbut-2-enamide?
The IUPAC name of (E)-4-(3-bromo-2-hydroxyphenyl)-N-methoxy-N-methylbut-2-enamide (CID 122371874) is (E)-4-(3-bromo-2-hydroxyphenyl)-N-methoxy-N-methylbut-2-enamide.
What is the SMILES notation for (E)-4-(3-bromo-2-hydroxyphenyl)-N-methoxy-N-methylbut-2-enamide?
The canonical SMILES for (E)-4-(3-bromo-2-hydroxyphenyl)-N-methoxy-N-methylbut-2-enamide is CON(C)C(=O)/C=C/Cc1cccc(Br)c1O.
What is the InChIKey of (E)-4-(3-bromo-2-hydroxyphenyl)-N-methoxy-N-methylbut-2-enamide?
The InChIKey is HNEICHDIPQFBFS-XBXARRHUSA-N. The full InChI is InChI=1S/C12H14BrNO3/c1-14(17-2)11(15)8-4-6-9-5-3-7-10(13)12(9)16/h3-5,7-8,16H,6H2,1-2H3/b8-4+.
What are the key properties of (E)-4-(3-bromo-2-hydroxyphenyl)-N-methoxy-N-methylbut-2-enamide?
(E)-4-(3-bromo-2-hydroxyphenyl)-N-methoxy-N-methylbut-2-enamide has a molecular weight of 300.15 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3-bromo-2-hydroxyphenyl)-N-methoxy-N-methylbut-2-enamide is sourced from PubChem (CID 122371874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).