(E)-3-(3-bromophenyl)-N-[(2S)-2-hydroxypropyl]prop-2-enamide

C12H14BrNO2 — CID 83058983

IUPAC(E)-3-(3-bromophenyl)-N-[(2S)-2-hydroxypropyl]prop-2-enamide
SMILESC[C@H](O)CNC(=O)/C=C/c1cccc(Br)c1
InChIInChI=1S/C12H14BrNO2/c1-9(15)8-14-12(16)6-5-10-3-2-4-11(13)7-10/h2-7,9,15H,8H2,1H3,(H,14,16)/b6-5+/t9-/m0/s1
InChIKeyXCFFQGLHMNEZMI-CYNONHLPSA-N
MW284.15 g/mol
LogP1.96
Rot. Bonds4

About (E)-3-(3-bromophenyl)-N-[(2S)-2-hydroxypropyl]prop-2-enamide

(E)-3-(3-bromophenyl)-N-[(2S)-2-hydroxypropyl]prop-2-enamide (PubChem CID 83058983) has the molecular formula C12H14BrNO2 and a molecular weight of 284.15 g/mol. Its IUPAC name is (E)-3-(3-bromophenyl)-N-[(2S)-2-hydroxypropyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-bromophenyl)-N-[(2S)-2-hydroxypropyl]prop-2-enamide
PubChem CID83058983
Molecular FormulaC12H14BrNO2
Molecular Weight284.15 g/mol
Exact Mass283.02
IUPAC Name(E)-3-(3-bromophenyl)-N-[(2S)-2-hydroxypropyl]prop-2-enamide
SMILESC[C@H](O)CNC(=O)/C=C/c1cccc(Br)c1
InChIInChI=1S/C12H14BrNO2/c1-9(15)8-14-12(16)6-5-10-3-2-4-11(13)7-10/h2-7,9,15H,8H2,1H3,(H,14,16)/b6-5+/t9-/m0/s1
InChIKeyXCFFQGLHMNEZMI-CYNONHLPSA-N
XLogP1.96
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.15
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(3-bromophenyl)prop-2-enoylamino]-2-hydroxypropanoic acid
CID 77113748
(E)-3-(3-chlorophenyl)-N-(2-hydroxypropyl)prop-2-enamide
CID 43418514
4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-3-methoxybutanoic acid
CID 103153217
4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-2-hydroxybutanoic acid
CID 114006206
(E)-3-(3-bromophenyl)-N-[2-(4-propan-2-ylphenyl)ethyl]prop-2-enamide
CID 7974371
(E)-3-(3-bromophenyl)-N-(2-chloroprop-2-enyl)prop-2-enamide
CID 115636560
(E)-3-(3-bromophenyl)prop-2-enehydrazide
CID 43236571
(E)-3-(3-bromophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide
CID 2458192
5-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]hexanoic acid
CID 82854622
(E)-3-(2,6-dichlorophenyl)-N-(2-hydroxypropyl)prop-2-enamide
CID 43418447
(E)-3-(3-bromophenyl)-N-[(2-fluorophenyl)methyl]prop-2-enamide
CID 7924760
methyl (E)-3-(3-bromophenyl)prop-2-enoate
CID 1482751

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromophenyl)-N-[(2S)-2-hydroxypropyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-bromophenyl)-N-[(2S)-2-hydroxypropyl]prop-2-enamide (CID 83058983) is (E)-3-(3-bromophenyl)-N-[(2S)-2-hydroxypropyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-bromophenyl)-N-[(2S)-2-hydroxypropyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-bromophenyl)-N-[(2S)-2-hydroxypropyl]prop-2-enamide is C[C@H](O)CNC(=O)/C=C/c1cccc(Br)c1.
What is the InChIKey of (E)-3-(3-bromophenyl)-N-[(2S)-2-hydroxypropyl]prop-2-enamide?
The InChIKey is XCFFQGLHMNEZMI-CYNONHLPSA-N. The full InChI is InChI=1S/C12H14BrNO2/c1-9(15)8-14-12(16)6-5-10-3-2-4-11(13)7-10/h2-7,9,15H,8H2,1H3,(H,14,16)/b6-5+/t9-/m0/s1.
What are the key properties of (E)-3-(3-bromophenyl)-N-[(2S)-2-hydroxypropyl]prop-2-enamide?
(E)-3-(3-bromophenyl)-N-[(2S)-2-hydroxypropyl]prop-2-enamide has a molecular weight of 284.15 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromophenyl)-N-[(2S)-2-hydroxypropyl]prop-2-enamide is sourced from PubChem (CID 83058983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).