(E)-N-[(5-bromofuran-3-yl)methyl]but-2-enamide

C9H10BrNO2 — CID 131237356

IUPAC(E)-N-[(5-bromofuran-3-yl)methyl]but-2-enamide
SMILESC/C=C/C(=O)NCc1coc(Br)c1
InChIInChI=1S/C9H10BrNO2/c1-2-3-9(12)11-5-7-4-8(10)13-6-7/h2-4,6H,5H2,1H3,(H,11,12)/b3-2+
InChIKeyPVKAKGWMHMESPT-NSCUHMNNSA-N
MW244.09 g/mol
LogP2.23
Rot. Bonds3

About (E)-N-[(5-bromofuran-3-yl)methyl]but-2-enamide

(E)-N-[(5-bromofuran-3-yl)methyl]but-2-enamide (PubChem CID 131237356) has the molecular formula C9H10BrNO2 and a molecular weight of 244.09 g/mol. Its IUPAC name is (E)-N-[(5-bromofuran-3-yl)methyl]but-2-enamide.

Molecular Properties

Compound Name(E)-N-[(5-bromofuran-3-yl)methyl]but-2-enamide
PubChem CID131237356
Molecular FormulaC9H10BrNO2
Molecular Weight244.09 g/mol
Exact Mass242.99
IUPAC Name(E)-N-[(5-bromofuran-3-yl)methyl]but-2-enamide
SMILESC/C=C/C(=O)NCc1coc(Br)c1
InChIInChI=1S/C9H10BrNO2/c1-2-3-9(12)11-5-7-4-8(10)13-6-7/h2-4,6H,5H2,1H3,(H,11,12)/b3-2+
InChIKeyPVKAKGWMHMESPT-NSCUHMNNSA-N
XLogP2.23
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.09
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-bromofuran-3-yl)methyl]-3-methylbut-2-enamide
CID 130877490
(E)-N-[(4-tert-butylphenyl)methyl]but-2-enamide
CID 110470259
(E)-N-(1,3-benzodioxol-5-ylmethyl)but-2-enamide
CID 70328335
(E)-N-[(2-methyl-4-pyridinyl)methyl]but-2-enamide
CID 131243847
(E)-N-[(4-methylsulfanylphenyl)methyl]but-2-enamide
CID 110470228
N-(1H-pyrazol-4-ylmethyl)but-2-enamide
CID 76864423
2-[2-[[[(E)-but-2-enoyl]amino]methyl]phenyl]acetic acid
CID 81318038
N-[(3-nitrophenyl)methyl]but-2-enamide
CID 78978970
N-[(3-ethoxyphenyl)methyl]but-2-enamide
CID 112728923
(E)-N-[2-(4-bromophenyl)ethyl]but-2-enamide
CID 110478022
(E)-N-[[4-(2-hydroxyphenyl)phenyl]methyl]but-2-enamide
CID 110465692
N-[[3-(hydroxymethyl)phenyl]methyl]hexa-2,4-dienamide
CID 76990334

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(5-bromofuran-3-yl)methyl]but-2-enamide?
The IUPAC name of (E)-N-[(5-bromofuran-3-yl)methyl]but-2-enamide (CID 131237356) is (E)-N-[(5-bromofuran-3-yl)methyl]but-2-enamide.
What is the SMILES notation for (E)-N-[(5-bromofuran-3-yl)methyl]but-2-enamide?
The canonical SMILES for (E)-N-[(5-bromofuran-3-yl)methyl]but-2-enamide is C/C=C/C(=O)NCc1coc(Br)c1.
What is the InChIKey of (E)-N-[(5-bromofuran-3-yl)methyl]but-2-enamide?
The InChIKey is PVKAKGWMHMESPT-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H10BrNO2/c1-2-3-9(12)11-5-7-4-8(10)13-6-7/h2-4,6H,5H2,1H3,(H,11,12)/b3-2+.
What are the key properties of (E)-N-[(5-bromofuran-3-yl)methyl]but-2-enamide?
(E)-N-[(5-bromofuran-3-yl)methyl]but-2-enamide has a molecular weight of 244.09 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(5-bromofuran-3-yl)methyl]but-2-enamide is sourced from PubChem (CID 131237356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).