5-[(4-bromophenyl)methylamino]furan-2-carboxylic acid

C12H10BrNO3 — CID 62206358

IUPAC5-[(4-bromophenyl)methylamino]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(NCc2ccc(Br)cc2)o1
InChIInChI=1S/C12H10BrNO3/c13-9-3-1-8(2-4-9)7-14-11-6-5-10(17-11)12(15)16/h1-6,14H,7H2,(H,15,16)
InChIKeyNFQFBCUSPYUNEP-UHFFFAOYSA-N
MW296.12 g/mol
LogP3.35
Rot. Bonds4

About 5-[(4-bromophenyl)methylamino]furan-2-carboxylic acid

5-[(4-bromophenyl)methylamino]furan-2-carboxylic acid (PubChem CID 62206358) has the molecular formula C12H10BrNO3 and a molecular weight of 296.12 g/mol. Its IUPAC name is 5-[(4-bromophenyl)methylamino]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[(4-bromophenyl)methylamino]furan-2-carboxylic acid
PubChem CID62206358
Molecular FormulaC12H10BrNO3
Molecular Weight296.12 g/mol
Exact Mass294.98
IUPAC Name5-[(4-bromophenyl)methylamino]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(NCc2ccc(Br)cc2)o1
InChIInChI=1S/C12H10BrNO3/c13-9-3-1-8(2-4-9)7-14-11-6-5-10(17-11)12(15)16/h1-6,14H,7H2,(H,15,16)
InChIKeyNFQFBCUSPYUNEP-UHFFFAOYSA-N
XLogP3.35
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.12
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-(pyridin-4-ylmethylamino)furan-2-carboxylic acid
CID 62205130
5-[(3,4-difluorophenyl)methylamino]furan-2-carboxylic acid
CID 62206208
5-(1,2-oxazol-3-ylmethylamino)furan-2-carboxylic acid
CID 81177327
5-[(3-cyanophenyl)methylamino]furan-2-carboxylic acid
CID 62312630
5-(pyridin-2-ylmethylamino)furan-2-carboxylic acid
CID 62205127
N-benzyl-5-(4-bromophenyl)furan-2-amine
CID 161416946
5-(naphthalen-1-ylmethylamino)furan-2-carboxylic acid
CID 62369627
5-(3,3,3-trifluoropropylamino)furan-2-carboxylic acid
CID 63228123
5-[(3-amino-2-hydroxy-3-oxopropyl)amino]furan-2-carboxylic acid
CID 106177280
5-[(4-methyl-1,3-thiazol-5-yl)methylamino]furan-2-carboxylic acid
CID 63283798
5-(5-bromo-2-fluoroanilino)furan-2-carboxylic acid
CID 55049844
5-[[2-(dimethylamino)-2-methylpropyl]amino]furan-2-carboxylic acid
CID 62204256

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromophenyl)methylamino]furan-2-carboxylic acid?
The IUPAC name of 5-[(4-bromophenyl)methylamino]furan-2-carboxylic acid (CID 62206358) is 5-[(4-bromophenyl)methylamino]furan-2-carboxylic acid.
What is the SMILES notation for 5-[(4-bromophenyl)methylamino]furan-2-carboxylic acid?
The canonical SMILES for 5-[(4-bromophenyl)methylamino]furan-2-carboxylic acid is O=C(O)c1ccc(NCc2ccc(Br)cc2)o1.
What is the InChIKey of 5-[(4-bromophenyl)methylamino]furan-2-carboxylic acid?
The InChIKey is NFQFBCUSPYUNEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO3/c13-9-3-1-8(2-4-9)7-14-11-6-5-10(17-11)12(15)16/h1-6,14H,7H2,(H,15,16).
What are the key properties of 5-[(4-bromophenyl)methylamino]furan-2-carboxylic acid?
5-[(4-bromophenyl)methylamino]furan-2-carboxylic acid has a molecular weight of 296.12 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromophenyl)methylamino]furan-2-carboxylic acid is sourced from PubChem (CID 62206358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).