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

C10H12BrNO2 — CID 130877490

IUPACN-[(5-bromofuran-3-yl)methyl]-3-methylbut-2-enamide
SMILESCC(C)=CC(=O)NCc1coc(Br)c1
InChIInChI=1S/C10H12BrNO2/c1-7(2)3-10(13)12-5-8-4-9(11)14-6-8/h3-4,6H,5H2,1-2H3,(H,12,13)
InChIKeyBARXNOUGCLLECM-UHFFFAOYSA-N
MW258.11 g/mol
LogP2.62
Rot. Bonds3

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

N-[(5-bromofuran-3-yl)methyl]-3-methylbut-2-enamide (PubChem CID 130877490) has the molecular formula C10H12BrNO2 and a molecular weight of 258.11 g/mol. Its IUPAC name is N-[(5-bromofuran-3-yl)methyl]-3-methylbut-2-enamide.

Molecular Properties

Compound NameN-[(5-bromofuran-3-yl)methyl]-3-methylbut-2-enamide
PubChem CID130877490
Molecular FormulaC10H12BrNO2
Molecular Weight258.11 g/mol
Exact Mass257.01
IUPAC NameN-[(5-bromofuran-3-yl)methyl]-3-methylbut-2-enamide
SMILESCC(C)=CC(=O)NCc1coc(Br)c1
InChIInChI=1S/C10H12BrNO2/c1-7(2)3-10(13)12-5-8-4-9(11)14-6-8/h3-4,6H,5H2,1-2H3,(H,12,13)
InChIKeyBARXNOUGCLLECM-UHFFFAOYSA-N
XLogP2.62
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.11
LogP ≤ 52.62
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

(E)-N-[(5-bromofuran-3-yl)methyl]but-2-enamide
CID 131237356
N-(furan-3-ylmethyl)-3-methylbut-2-enamide
CID 130157665
3-methyl-N-(1H-pyrrol-3-ylmethyl)but-2-enamide
CID 106385306
4-[[3-[(3-carboxybut-2-enoylamino)methyl]phenyl]methylamino]-2-methyl-4-oxobut-2-enoic acid
CID 54370185
3-methyl-N-[(3-methylfuran-2-yl)methyl]but-2-enamide
CID 130597720
N-[(3-bromothiophen-2-yl)methyl]-3-methylbut-2-enamide
CID 78986047
3-methyl-N-[(5-methylthiophen-2-yl)methyl]but-2-enamide
CID 51082921
N-[(2-chlorophenyl)methyl]-3-methylbut-2-enamide
CID 51072646
3-methyl-N-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]but-2-enamide
CID 108933948
N-[[3,5-bis(acetamidomethyl)phenyl]methyl]acetamide
CID 70538979
N-[(5-bromofuran-3-yl)methyl]-3-methylcyclobutan-1-amine
CID 131042732
N-[(2,4-dimethyl-1,3-oxazol-5-yl)methyl]-3-methylbut-2-enamide
CID 130642952

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromofuran-3-yl)methyl]-3-methylbut-2-enamide?
The IUPAC name of N-[(5-bromofuran-3-yl)methyl]-3-methylbut-2-enamide (CID 130877490) is N-[(5-bromofuran-3-yl)methyl]-3-methylbut-2-enamide.
What is the SMILES notation for N-[(5-bromofuran-3-yl)methyl]-3-methylbut-2-enamide?
The canonical SMILES for N-[(5-bromofuran-3-yl)methyl]-3-methylbut-2-enamide is CC(C)=CC(=O)NCc1coc(Br)c1.
What is the InChIKey of N-[(5-bromofuran-3-yl)methyl]-3-methylbut-2-enamide?
The InChIKey is BARXNOUGCLLECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO2/c1-7(2)3-10(13)12-5-8-4-9(11)14-6-8/h3-4,6H,5H2,1-2H3,(H,12,13).
What are the key properties of N-[(5-bromofuran-3-yl)methyl]-3-methylbut-2-enamide?
N-[(5-bromofuran-3-yl)methyl]-3-methylbut-2-enamide has a molecular weight of 258.11 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromofuran-3-yl)methyl]-3-methylbut-2-enamide is sourced from PubChem (CID 130877490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).