5-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylfuran-2-carboxamide

C12H16BrNO4 — CID 114949579

IUPAC5-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylfuran-2-carboxamide
SMILESCN(CC1(O)CCOCC1)C(=O)c1ccc(Br)o1
InChIInChI=1S/C12H16BrNO4/c1-14(8-12(16)4-6-17-7-5-12)11(15)9-2-3-10(13)18-9/h2-3,16H,4-8H2,1H3
InChIKeyDPIHAHKPUFXNSE-UHFFFAOYSA-N
MW318.17 g/mol
LogP1.66
Rot. Bonds3

About 5-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylfuran-2-carboxamide

5-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylfuran-2-carboxamide (PubChem CID 114949579) has the molecular formula C12H16BrNO4 and a molecular weight of 318.17 g/mol. Its IUPAC name is 5-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylfuran-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylfuran-2-carboxamide
PubChem CID114949579
Molecular FormulaC12H16BrNO4
Molecular Weight318.17 g/mol
Exact Mass317.03
IUPAC Name5-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylfuran-2-carboxamide
SMILESCN(CC1(O)CCOCC1)C(=O)c1ccc(Br)o1
InChIInChI=1S/C12H16BrNO4/c1-14(8-12(16)4-6-17-7-5-12)11(15)9-2-3-10(13)18-9/h2-3,16H,4-8H2,1H3
InChIKeyDPIHAHKPUFXNSE-UHFFFAOYSA-N
XLogP1.66
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.17
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-N-[(1-hydroxycyclopentyl)methyl]-N-methylfuran-2-carboxamide
CID 115759837
2-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzamide
CID 114949568
5-bromo-N-[2-[(1-hydroxycyclopentyl)methyl-methylamino]-2-oxoethyl]furan-2-carboxamide
CID 115760620
2-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-N,5-dimethylbenzamide
CID 114949584
5-bromo-2-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzamide
CID 114949575
5-bromo-N-[2-[(4-hydroxyoxan-4-yl)methylamino]-2-oxoethyl]furan-2-carboxamide
CID 79515242
3,5-dihydroxy-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzamide
CID 105339952
3-bromo-5-chloro-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzamide
CID 105336754
4-amino-N-[(4-hydroxyoxan-4-yl)methyl]-N,3-dimethylbenzamide
CID 114946885
2-chloro-5-hydroxy-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzamide
CID 106502232
N-[(4-hydroxyoxan-4-yl)methyl]-N,1-dimethylpyrrole-2-carboxamide
CID 114951367
5-bromo-N-[(4-methyloxan-4-yl)methyl]furan-2-carboxamide
CID 91914813

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylfuran-2-carboxamide?
The IUPAC name of 5-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylfuran-2-carboxamide (CID 114949579) is 5-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylfuran-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylfuran-2-carboxamide?
The canonical SMILES for 5-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylfuran-2-carboxamide is CN(CC1(O)CCOCC1)C(=O)c1ccc(Br)o1.
What is the InChIKey of 5-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylfuran-2-carboxamide?
The InChIKey is DPIHAHKPUFXNSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO4/c1-14(8-12(16)4-6-17-7-5-12)11(15)9-2-3-10(13)18-9/h2-3,16H,4-8H2,1H3.
What are the key properties of 5-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylfuran-2-carboxamide?
5-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylfuran-2-carboxamide has a molecular weight of 318.17 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylfuran-2-carboxamide is sourced from PubChem (CID 114949579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).