5-(4-bromo-3-methylanilino)furan-2-carboxylic acid

C12H10BrNO3 — CID 62206003

IUPAC5-(4-bromo-3-methylanilino)furan-2-carboxylic acid
SMILESCc1cc(Nc2ccc(C(=O)O)o2)ccc1Br
InChIInChI=1S/C12H10BrNO3/c1-7-6-8(2-3-9(7)13)14-11-5-4-10(17-11)12(15)16/h2-6,14H,1H3,(H,15,16)
InChIKeyMNUNIPHLTYGCBM-UHFFFAOYSA-N
MW296.12 g/mol
LogP3.79
Rot. Bonds3

About 5-(4-bromo-3-methylanilino)furan-2-carboxylic acid

5-(4-bromo-3-methylanilino)furan-2-carboxylic acid (PubChem CID 62206003) has the molecular formula C12H10BrNO3 and a molecular weight of 296.12 g/mol. Its IUPAC name is 5-(4-bromo-3-methylanilino)furan-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-bromo-3-methylanilino)furan-2-carboxylic acid
PubChem CID62206003
Molecular FormulaC12H10BrNO3
Molecular Weight296.12 g/mol
Exact Mass294.98
IUPAC Name5-(4-bromo-3-methylanilino)furan-2-carboxylic acid
SMILESCc1cc(Nc2ccc(C(=O)O)o2)ccc1Br
InChIInChI=1S/C12H10BrNO3/c1-7-6-8(2-3-9(7)13)14-11-5-4-10(17-11)12(15)16/h2-6,14H,1H3,(H,15,16)
InChIKeyMNUNIPHLTYGCBM-UHFFFAOYSA-N
XLogP3.79
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.12
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-(4-bromo-3-methoxyanilino)furan-2-carboxylic acid
CID 82859024
2-amino-5-(4-bromo-3-methylanilino)benzoic acid
CID 60990156
5-[4-(methoxymethyl)anilino]furan-2-carboxylic acid
CID 114253168
5-(1-benzothiophen-5-ylamino)furan-2-carboxylic acid
CID 65450512
5-(2-bromo-4-chloroanilino)furan-2-carboxylic acid
CID 81270530
2-[4-(4-bromo-3-methylanilino)-3-fluorophenyl]acetic acid
CID 84611405
4-amino-3-(4-bromo-3-methylanilino)benzoic acid
CID 82785938
2-amino-3-(4-bromo-3-methylanilino)benzoic acid
CID 113332421
5-[2-methyl-5-(trifluoromethyl)anilino]furan-2-carboxylic acid
CID 66477754
5-(5-bromo-2-fluoroanilino)furan-2-carboxylic acid
CID 55049844
4-[(3-bromo-4-methylanilino)methyl]-5-methylfuran-2-carboxylic acid
CID 103251369
5-[3-(trifluoromethoxy)anilino]furan-2-carboxylic acid
CID 62206357

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-3-methylanilino)furan-2-carboxylic acid?
The IUPAC name of 5-(4-bromo-3-methylanilino)furan-2-carboxylic acid (CID 62206003) is 5-(4-bromo-3-methylanilino)furan-2-carboxylic acid.
What is the SMILES notation for 5-(4-bromo-3-methylanilino)furan-2-carboxylic acid?
The canonical SMILES for 5-(4-bromo-3-methylanilino)furan-2-carboxylic acid is Cc1cc(Nc2ccc(C(=O)O)o2)ccc1Br.
What is the InChIKey of 5-(4-bromo-3-methylanilino)furan-2-carboxylic acid?
The InChIKey is MNUNIPHLTYGCBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO3/c1-7-6-8(2-3-9(7)13)14-11-5-4-10(17-11)12(15)16/h2-6,14H,1H3,(H,15,16).
What are the key properties of 5-(4-bromo-3-methylanilino)furan-2-carboxylic acid?
5-(4-bromo-3-methylanilino)furan-2-carboxylic acid has a molecular weight of 296.12 g/mol, XLogP of 3.79, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-3-methylanilino)furan-2-carboxylic acid is sourced from PubChem (CID 62206003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).