5-bromo-N-[(4-methylphenyl)methyl]furan-2-carboxamide

C13H12BrNO2 — CID 803438

IUPAC5-bromo-N-[(4-methylphenyl)methyl]furan-2-carboxamide
SMILESCc1ccc(CNC(=O)c2ccc(Br)o2)cc1
InChIInChI=1S/C13H12BrNO2/c1-9-2-4-10(5-3-9)8-15-13(16)11-6-7-12(14)17-11/h2-7H,8H2,1H3,(H,15,16)
InChIKeyWQTDTYVKDMOCCC-UHFFFAOYSA-N
MW294.15 g/mol
LogP3.28
Rot. Bonds3

About 5-bromo-N-[(4-methylphenyl)methyl]furan-2-carboxamide

5-bromo-N-[(4-methylphenyl)methyl]furan-2-carboxamide (PubChem CID 803438) has the molecular formula C13H12BrNO2 and a molecular weight of 294.15 g/mol. Its IUPAC name is 5-bromo-N-[(4-methylphenyl)methyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[(4-methylphenyl)methyl]furan-2-carboxamide
PubChem CID803438
Molecular FormulaC13H12BrNO2
Molecular Weight294.15 g/mol
Exact Mass293.01
IUPAC Name5-bromo-N-[(4-methylphenyl)methyl]furan-2-carboxamide
SMILESCc1ccc(CNC(=O)c2ccc(Br)o2)cc1
InChIInChI=1S/C13H12BrNO2/c1-9-2-4-10(5-3-9)8-15-13(16)11-6-7-12(14)17-11/h2-7H,8H2,1H3,(H,15,16)
InChIKeyWQTDTYVKDMOCCC-UHFFFAOYSA-N
XLogP3.28
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.15
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(4-methylphenyl)methyl]furan-2-carboxamide?
The IUPAC name of 5-bromo-N-[(4-methylphenyl)methyl]furan-2-carboxamide (CID 803438) is 5-bromo-N-[(4-methylphenyl)methyl]furan-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[(4-methylphenyl)methyl]furan-2-carboxamide?
The canonical SMILES for 5-bromo-N-[(4-methylphenyl)methyl]furan-2-carboxamide is Cc1ccc(CNC(=O)c2ccc(Br)o2)cc1.
What is the InChIKey of 5-bromo-N-[(4-methylphenyl)methyl]furan-2-carboxamide?
The InChIKey is WQTDTYVKDMOCCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO2/c1-9-2-4-10(5-3-9)8-15-13(16)11-6-7-12(14)17-11/h2-7H,8H2,1H3,(H,15,16).
What are the key properties of 5-bromo-N-[(4-methylphenyl)methyl]furan-2-carboxamide?
5-bromo-N-[(4-methylphenyl)methyl]furan-2-carboxamide has a molecular weight of 294.15 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(4-methylphenyl)methyl]furan-2-carboxamide is sourced from PubChem (CID 803438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).