5-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]hexanoic acid

C15H18BrNO3 — CID 82854622

IUPAC5-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]hexanoic acid
SMILESCC(CCCC(=O)O)NC(=O)/C=C/c1cccc(Br)c1
InChIInChI=1S/C15H18BrNO3/c1-11(4-2-7-15(19)20)17-14(18)9-8-12-5-3-6-13(16)10-12/h3,5-6,8-11H,2,4,7H2,1H3,(H,17,18)(H,19,20)/b9-8+
InChIKeyHBLWQNVBCFWVDJ-CMDGGOBGSA-N
MW340.22 g/mol
LogP3.22
Rot. Bonds7

About 5-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]hexanoic acid

5-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]hexanoic acid (PubChem CID 82854622) has the molecular formula C15H18BrNO3 and a molecular weight of 340.22 g/mol. Its IUPAC name is 5-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]hexanoic acid.

Molecular Properties

Compound Name5-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]hexanoic acid
PubChem CID82854622
Molecular FormulaC15H18BrNO3
Molecular Weight340.22 g/mol
Exact Mass339.05
IUPAC Name5-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]hexanoic acid
SMILESCC(CCCC(=O)O)NC(=O)/C=C/c1cccc(Br)c1
InChIInChI=1S/C15H18BrNO3/c1-11(4-2-7-15(19)20)17-14(18)9-8-12-5-3-6-13(16)10-12/h3,5-6,8-11H,2,4,7H2,1H3,(H,17,18)(H,19,20)/b9-8+
InChIKeyHBLWQNVBCFWVDJ-CMDGGOBGSA-N
XLogP3.22
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 53.22
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

5-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]hexanoic acid
CID 82845513
2-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]pentanoic acid
CID 43630920
5-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]hexanoic acid
CID 82845058
5-[[2-(3-bromophenyl)acetyl]amino]hexanoic acid
CID 82854620
(E)-N-benzhydryl-3-(3-bromophenyl)prop-2-enamide
CID 7930993
(E)-3-(3-bromophenyl)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)prop-2-enamide
CID 106353315
(E)-3-(3-bromophenyl)-N-[(2S)-2-hydroxypropyl]prop-2-enamide
CID 83058983
(E)-3-(3-aminophenyl)-N-hexan-2-ylprop-2-enamide
CID 113290920
4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-3-methoxybutanoic acid
CID 103153217
3-[3-(3-bromophenyl)prop-2-enoyl-ethylamino]butanoic acid
CID 76950169
5-[(3-bromophenyl)methylcarbamoylamino]hexanoic acid
CID 82848910
3-[[(E)-3-phenylprop-2-enoyl]amino]butanoic acid
CID 43092435

Frequently Asked Questions

What is the IUPAC name of 5-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]hexanoic acid?
The IUPAC name of 5-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]hexanoic acid (CID 82854622) is 5-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]hexanoic acid.
What is the SMILES notation for 5-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]hexanoic acid?
The canonical SMILES for 5-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]hexanoic acid is CC(CCCC(=O)O)NC(=O)/C=C/c1cccc(Br)c1.
What is the InChIKey of 5-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]hexanoic acid?
The InChIKey is HBLWQNVBCFWVDJ-CMDGGOBGSA-N. The full InChI is InChI=1S/C15H18BrNO3/c1-11(4-2-7-15(19)20)17-14(18)9-8-12-5-3-6-13(16)10-12/h3,5-6,8-11H,2,4,7H2,1H3,(H,17,18)(H,19,20)/b9-8+.
What are the key properties of 5-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]hexanoic acid?
5-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]hexanoic acid has a molecular weight of 340.22 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]hexanoic acid is sourced from PubChem (CID 82854622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).