3-(4-bromophenyl)-N-(3-hydroxycyclobutyl)prop-2-enamide

C13H14BrNO2 — CID 77109962

IUPAC3-(4-bromophenyl)-N-(3-hydroxycyclobutyl)prop-2-enamide
SMILESO=C(C=Cc1ccc(Br)cc1)NC1CC(O)C1
InChIInChI=1S/C13H14BrNO2/c14-10-4-1-9(2-5-10)3-6-13(17)15-11-7-12(16)8-11/h1-6,11-12,16H,7-8H2,(H,15,17)
InChIKeyVIOCCRGFMNWARY-UHFFFAOYSA-N
MW296.16 g/mol
LogP2.10
Rot. Bonds3

About 3-(4-bromophenyl)-N-(3-hydroxycyclobutyl)prop-2-enamide

3-(4-bromophenyl)-N-(3-hydroxycyclobutyl)prop-2-enamide (PubChem CID 77109962) has the molecular formula C13H14BrNO2 and a molecular weight of 296.16 g/mol. Its IUPAC name is 3-(4-bromophenyl)-N-(3-hydroxycyclobutyl)prop-2-enamide.

Molecular Properties

Compound Name3-(4-bromophenyl)-N-(3-hydroxycyclobutyl)prop-2-enamide
PubChem CID77109962
Molecular FormulaC13H14BrNO2
Molecular Weight296.16 g/mol
Exact Mass295.02
IUPAC Name3-(4-bromophenyl)-N-(3-hydroxycyclobutyl)prop-2-enamide
SMILESO=C(C=Cc1ccc(Br)cc1)NC1CC(O)C1
InChIInChI=1S/C13H14BrNO2/c14-10-4-1-9(2-5-10)3-6-13(17)15-11-7-12(16)8-11/h1-6,11-12,16H,7-8H2,(H,15,17)
InChIKeyVIOCCRGFMNWARY-UHFFFAOYSA-N
XLogP2.10
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.16
LogP ≤ 52.10
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

(E)-3-(4-bromophenyl)-N-cyclopropylprop-2-enamide
CID 903325
N-(3-hydroxycyclobutyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 77104857
3-(4-cyanophenyl)-N-(3-hydroxycyclobutyl)prop-2-enamide
CID 77109950
3-(4-bromophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 47120345
(E)-3-(4-bromophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 42890222
(E)-3-(4-bromophenyl)-N-(3,3-dimethylcyclopentyl)prop-2-enamide
CID 114550381
4-[3-(4-bromophenyl)prop-2-enoylamino]cyclopent-2-ene-1-carboxylic acid
CID 79210064
3-(3-fluoro-4-methoxyphenyl)-N-(3-hydroxycyclobutyl)prop-2-enamide
CID 77109873
(E)-3-(4-bromophenyl)-N-[2-(hydroxymethyl)cyclohexyl]prop-2-enamide
CID 103860499
(E)-1-(4-bromophenyl)-3-[4-[6-(4-bromophenyl)-4-hydroxyoxan-2-yl]phenyl]prop-2-en-1-one
CID 139234445
(E)-3-(4-bromophenyl)-N-(5-phenylpyrazolidin-3-yl)prop-2-enamide
CID 118987936
3-(2,4-dimethylphenyl)-N-(3-hydroxycyclobutyl)prop-2-enamide
CID 77109928

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-N-(3-hydroxycyclobutyl)prop-2-enamide?
The IUPAC name of 3-(4-bromophenyl)-N-(3-hydroxycyclobutyl)prop-2-enamide (CID 77109962) is 3-(4-bromophenyl)-N-(3-hydroxycyclobutyl)prop-2-enamide.
What is the SMILES notation for 3-(4-bromophenyl)-N-(3-hydroxycyclobutyl)prop-2-enamide?
The canonical SMILES for 3-(4-bromophenyl)-N-(3-hydroxycyclobutyl)prop-2-enamide is O=C(C=Cc1ccc(Br)cc1)NC1CC(O)C1.
What is the InChIKey of 3-(4-bromophenyl)-N-(3-hydroxycyclobutyl)prop-2-enamide?
The InChIKey is VIOCCRGFMNWARY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO2/c14-10-4-1-9(2-5-10)3-6-13(17)15-11-7-12(16)8-11/h1-6,11-12,16H,7-8H2,(H,15,17).
What are the key properties of 3-(4-bromophenyl)-N-(3-hydroxycyclobutyl)prop-2-enamide?
3-(4-bromophenyl)-N-(3-hydroxycyclobutyl)prop-2-enamide has a molecular weight of 296.16 g/mol, XLogP of 2.10, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-N-(3-hydroxycyclobutyl)prop-2-enamide is sourced from PubChem (CID 77109962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).