5-[(2,6-dibromo-4-methylanilino)methyl]-2-methylfuran-3-carboxylic acid

C14H13Br2NO3 — CID 103236805

IUPAC5-[(2,6-dibromo-4-methylanilino)methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1cc(Br)c(NCc2cc(C(=O)O)c(C)o2)c(Br)c1
InChIInChI=1S/C14H13Br2NO3/c1-7-3-11(15)13(12(16)4-7)17-6-9-5-10(14(18)19)8(2)20-9/h3-5,17H,6H2,1-2H3,(H,18,19)
InChIKeyCSEDOBAYWXNTAY-UHFFFAOYSA-N
MW403.07 g/mol
LogP4.73
Rot. Bonds4

About 5-[(2,6-dibromo-4-methylanilino)methyl]-2-methylfuran-3-carboxylic acid

5-[(2,6-dibromo-4-methylanilino)methyl]-2-methylfuran-3-carboxylic acid (PubChem CID 103236805) has the molecular formula C14H13Br2NO3 and a molecular weight of 403.07 g/mol. Its IUPAC name is 5-[(2,6-dibromo-4-methylanilino)methyl]-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[(2,6-dibromo-4-methylanilino)methyl]-2-methylfuran-3-carboxylic acid
PubChem CID103236805
Molecular FormulaC14H13Br2NO3
Molecular Weight403.07 g/mol
Exact Mass400.93
IUPAC Name5-[(2,6-dibromo-4-methylanilino)methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1cc(Br)c(NCc2cc(C(=O)O)c(C)o2)c(Br)c1
InChIInChI=1S/C14H13Br2NO3/c1-7-3-11(15)13(12(16)4-7)17-6-9-5-10(14(18)19)8(2)20-9/h3-5,17H,6H2,1-2H3,(H,18,19)
InChIKeyCSEDOBAYWXNTAY-UHFFFAOYSA-N
XLogP4.73
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.07
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(2-bromo-6-chloro-4-fluoroanilino)methyl]-2-methylfuran-3-carboxylic acid
CID 107613488
2-methyl-5-[(3-methyl-5-nitroanilino)methyl]furan-3-carboxylic acid
CID 115981027
5-[(3-bromo-4-fluoroanilino)methyl]-2-methylfuran-3-carboxylic acid
CID 103266448
5-[[(5-bromo-3-pyridinyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 114222421
2-methyl-5-[(2,4,5-trifluoroanilino)methyl]furan-3-carboxylic acid
CID 103249556
5-[(2-carbamoyl-5-methylanilino)methyl]-2-methylfuran-3-carboxylic acid
CID 62306705
2-methyl-5-[(2-methylbutan-2-ylamino)methyl]furan-3-carboxylic acid
CID 103230898
2-methyl-5-[[(6-methylpyridazin-3-yl)amino]methyl]furan-3-carboxylic acid
CID 114989475
4-[(2,6-dibromo-4-methylanilino)methyl]-2-fluorobenzoic acid
CID 106699671
2-methyl-5-[[(3-methylpyrazin-2-yl)amino]methyl]furan-3-carboxylic acid
CID 83063021
5-[(4-ethylanilino)methyl]-2-methylfuran-3-carboxylic acid
CID 103235795
5-[[(2,5-dibromobenzoyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 114367941

Frequently Asked Questions

What is the IUPAC name of 5-[(2,6-dibromo-4-methylanilino)methyl]-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-[(2,6-dibromo-4-methylanilino)methyl]-2-methylfuran-3-carboxylic acid (CID 103236805) is 5-[(2,6-dibromo-4-methylanilino)methyl]-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[(2,6-dibromo-4-methylanilino)methyl]-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-[(2,6-dibromo-4-methylanilino)methyl]-2-methylfuran-3-carboxylic acid is Cc1cc(Br)c(NCc2cc(C(=O)O)c(C)o2)c(Br)c1.
What is the InChIKey of 5-[(2,6-dibromo-4-methylanilino)methyl]-2-methylfuran-3-carboxylic acid?
The InChIKey is CSEDOBAYWXNTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Br2NO3/c1-7-3-11(15)13(12(16)4-7)17-6-9-5-10(14(18)19)8(2)20-9/h3-5,17H,6H2,1-2H3,(H,18,19).
What are the key properties of 5-[(2,6-dibromo-4-methylanilino)methyl]-2-methylfuran-3-carboxylic acid?
5-[(2,6-dibromo-4-methylanilino)methyl]-2-methylfuran-3-carboxylic acid has a molecular weight of 403.07 g/mol, XLogP of 4.73, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,6-dibromo-4-methylanilino)methyl]-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 103236805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).