5-[(4-bromo-2,3-dichloroanilino)methyl]-3-methylfuran-2-carboxylic acid

C13H10BrCl2NO3 — CID 107791313

IUPAC5-[(4-bromo-2,3-dichloroanilino)methyl]-3-methylfuran-2-carboxylic acid
SMILESCc1cc(CNc2ccc(Br)c(Cl)c2Cl)oc1C(=O)O
InChIInChI=1S/C13H10BrCl2NO3/c1-6-4-7(20-12(6)13(18)19)5-17-9-3-2-8(14)10(15)11(9)16/h2-4,17H,5H2,1H3,(H,18,19)
InChIKeyTXQGZJUGYPVOHS-UHFFFAOYSA-N
MW379.04 g/mol
LogP4.97
Rot. Bonds4

About 5-[(4-bromo-2,3-dichloroanilino)methyl]-3-methylfuran-2-carboxylic acid

5-[(4-bromo-2,3-dichloroanilino)methyl]-3-methylfuran-2-carboxylic acid (PubChem CID 107791313) has the molecular formula C13H10BrCl2NO3 and a molecular weight of 379.04 g/mol. Its IUPAC name is 5-[(4-bromo-2,3-dichloroanilino)methyl]-3-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[(4-bromo-2,3-dichloroanilino)methyl]-3-methylfuran-2-carboxylic acid
PubChem CID107791313
Molecular FormulaC13H10BrCl2NO3
Molecular Weight379.04 g/mol
Exact Mass376.92
IUPAC Name5-[(4-bromo-2,3-dichloroanilino)methyl]-3-methylfuran-2-carboxylic acid
SMILESCc1cc(CNc2ccc(Br)c(Cl)c2Cl)oc1C(=O)O
InChIInChI=1S/C13H10BrCl2NO3/c1-6-4-7(20-12(6)13(18)19)5-17-9-3-2-8(14)10(15)11(9)16/h2-4,17H,5H2,1H3,(H,18,19)
InChIKeyTXQGZJUGYPVOHS-UHFFFAOYSA-N
XLogP4.97
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.04
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

5-[(5-bromo-2-methylanilino)methyl]-3-methylfuran-2-carboxylic acid
CID 103239510
5-[(2-chloro-4-fluoroanilino)methyl]-3-methylfuran-2-carboxylic acid
CID 103236677
3-methyl-5-[(2,3,4-trifluoroanilino)methyl]furan-2-carboxylic acid
CID 103232788
3-methyl-5-[(naphthalen-1-ylamino)methyl]furan-2-carboxylic acid
CID 103231536
5-[(hydroxyamino)methyl]-3-methylfuran-2-carboxylic acid
CID 103282683
5-(ethylaminomethyl)-3-methylfuran-2-carboxylic acid
CID 103230364
5-[[[(1S)-1-(2-bromophenyl)ethyl]amino]methyl]-3-methylfuran-2-carboxylic acid
CID 103257756
2-[5-[(4-bromo-2,3-dichloroanilino)methyl]thiophen-2-yl]acetic acid
CID 107787381
2-bromo-N-(4-bromo-2,3-dichlorophenyl)-2-methylpropanamide
CID 107788653
3-methyl-5-[[(1-methylpyrazol-3-yl)amino]methyl]furan-2-carboxylic acid
CID 103256805
3-methyl-5-[(oxetan-3-ylamino)methyl]furan-2-carboxylic acid
CID 103256862
3-methyl-5-[(2-methylbut-3-yn-2-ylamino)methyl]furan-2-carboxylic acid
CID 103252064

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromo-2,3-dichloroanilino)methyl]-3-methylfuran-2-carboxylic acid?
The IUPAC name of 5-[(4-bromo-2,3-dichloroanilino)methyl]-3-methylfuran-2-carboxylic acid (CID 107791313) is 5-[(4-bromo-2,3-dichloroanilino)methyl]-3-methylfuran-2-carboxylic acid.
What is the SMILES notation for 5-[(4-bromo-2,3-dichloroanilino)methyl]-3-methylfuran-2-carboxylic acid?
The canonical SMILES for 5-[(4-bromo-2,3-dichloroanilino)methyl]-3-methylfuran-2-carboxylic acid is Cc1cc(CNc2ccc(Br)c(Cl)c2Cl)oc1C(=O)O.
What is the InChIKey of 5-[(4-bromo-2,3-dichloroanilino)methyl]-3-methylfuran-2-carboxylic acid?
The InChIKey is TXQGZJUGYPVOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrCl2NO3/c1-6-4-7(20-12(6)13(18)19)5-17-9-3-2-8(14)10(15)11(9)16/h2-4,17H,5H2,1H3,(H,18,19).
What are the key properties of 5-[(4-bromo-2,3-dichloroanilino)methyl]-3-methylfuran-2-carboxylic acid?
5-[(4-bromo-2,3-dichloroanilino)methyl]-3-methylfuran-2-carboxylic acid has a molecular weight of 379.04 g/mol, XLogP of 4.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromo-2,3-dichloroanilino)methyl]-3-methylfuran-2-carboxylic acid is sourced from PubChem (CID 107791313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).