N-(1,3-benzodioxol-5-yl)-5-bromo-N-ethyl-6-oxopyran-3-carboxamide

C15H12BrNO5 — CID 664041

IUPACN-(1,3-benzodioxol-5-yl)-5-bromo-N-ethyl-6-oxopyran-3-carboxamide
SMILESCCN(C(=O)c1coc(=O)c(Br)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H12BrNO5/c1-2-17(10-3-4-12-13(6-10)22-8-21-12)14(18)9-5-11(16)15(19)20-7-9/h3-7H,2,8H2,1H3
InChIKeyVAMCYDRVNDZCQP-UHFFFAOYSA-N
MW366.17 g/mol
LogP2.80
Rot. Bonds3

About N-(1,3-benzodioxol-5-yl)-5-bromo-N-ethyl-6-oxopyran-3-carboxamide

N-(1,3-benzodioxol-5-yl)-5-bromo-N-ethyl-6-oxopyran-3-carboxamide (PubChem CID 664041) has the molecular formula C15H12BrNO5 and a molecular weight of 366.17 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-5-bromo-N-ethyl-6-oxopyran-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-5-bromo-N-ethyl-6-oxopyran-3-carboxamide
PubChem CID664041
Molecular FormulaC15H12BrNO5
Molecular Weight366.17 g/mol
Exact Mass364.99
IUPAC NameN-(1,3-benzodioxol-5-yl)-5-bromo-N-ethyl-6-oxopyran-3-carboxamide
SMILESCCN(C(=O)c1coc(=O)c(Br)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H12BrNO5/c1-2-17(10-3-4-12-13(6-10)22-8-21-12)14(18)9-5-11(16)15(19)20-7-9/h3-7H,2,8H2,1H3
InChIKeyVAMCYDRVNDZCQP-UHFFFAOYSA-N
XLogP2.80
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.17
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-N-(1,3-benzodioxol-5-yl)-N-ethylpropanamide
CID 28795490
3-[acetyl(1,3-benzodioxol-5-yl)amino]propanoic acid
CID 82320415
methyl 2-[1,3-benzodioxol-5-yl-(3,4,5-trihydroxybenzoyl)amino]acetate
CID 100968994
ethyl N-[2-[acetyl(1,3-benzodioxol-5-yl)amino]ethyl]carbamate
CID 113062992
2-[acetyl(1,3-benzodioxol-5-yl)amino]-N-propylacetamide
CID 113178212
N-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 113002162
N-[2-[acetyl(1,3-benzodioxol-5-yl)amino]ethyl]-4-methylbenzamide
CID 113062950
N-[2-[acetyl(1,3-benzodioxol-5-yl)amino]ethyl]pentanamide
CID 113062939
3-bromo-N-ethyl-4-fluoro-N-(4-fluorophenyl)benzamide
CID 103706641
3-bromo-N-ethyl-4-fluoro-N-(3-fluorophenyl)benzamide
CID 103706763
7-chloro-N-ethyl-N-(4-fluorophenyl)-1,3-benzodioxole-5-carboxamide
CID 51198670
N-[2-[acetyl(1,3-benzodioxol-5-yl)amino]ethyl]-2-(4-methylphenyl)acetamide
CID 113062988

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-5-bromo-N-ethyl-6-oxopyran-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-5-bromo-N-ethyl-6-oxopyran-3-carboxamide (CID 664041) is N-(1,3-benzodioxol-5-yl)-5-bromo-N-ethyl-6-oxopyran-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-5-bromo-N-ethyl-6-oxopyran-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-5-bromo-N-ethyl-6-oxopyran-3-carboxamide is CCN(C(=O)c1coc(=O)c(Br)c1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-5-bromo-N-ethyl-6-oxopyran-3-carboxamide?
The InChIKey is VAMCYDRVNDZCQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO5/c1-2-17(10-3-4-12-13(6-10)22-8-21-12)14(18)9-5-11(16)15(19)20-7-9/h3-7H,2,8H2,1H3.
What are the key properties of N-(1,3-benzodioxol-5-yl)-5-bromo-N-ethyl-6-oxopyran-3-carboxamide?
N-(1,3-benzodioxol-5-yl)-5-bromo-N-ethyl-6-oxopyran-3-carboxamide has a molecular weight of 366.17 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-5-bromo-N-ethyl-6-oxopyran-3-carboxamide is sourced from PubChem (CID 664041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).