2-bromo-4-(furan-2-ylmethylamino)benzoic acid

C12H10BrNO3 — CID 107281668

IUPAC2-bromo-4-(furan-2-ylmethylamino)benzoic acid
SMILESO=C(O)c1ccc(NCc2ccco2)cc1Br
InChIInChI=1S/C12H10BrNO3/c13-11-6-8(3-4-10(11)12(15)16)14-7-9-2-1-5-17-9/h1-6,14H,7H2,(H,15,16)
InChIKeyACSPGQFGEMABOX-UHFFFAOYSA-N
MW296.12 g/mol
LogP3.35
Rot. Bonds4

About 2-bromo-4-(furan-2-ylmethylamino)benzoic acid

2-bromo-4-(furan-2-ylmethylamino)benzoic acid (PubChem CID 107281668) has the molecular formula C12H10BrNO3 and a molecular weight of 296.12 g/mol. Its IUPAC name is 2-bromo-4-(furan-2-ylmethylamino)benzoic acid.

Molecular Properties

Compound Name2-bromo-4-(furan-2-ylmethylamino)benzoic acid
PubChem CID107281668
Molecular FormulaC12H10BrNO3
Molecular Weight296.12 g/mol
Exact Mass294.98
IUPAC Name2-bromo-4-(furan-2-ylmethylamino)benzoic acid
SMILESO=C(O)c1ccc(NCc2ccco2)cc1Br
InChIInChI=1S/C12H10BrNO3/c13-11-6-8(3-4-10(11)12(15)16)14-7-9-2-1-5-17-9/h1-6,14H,7H2,(H,15,16)
InChIKeyACSPGQFGEMABOX-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

2-bromo-4-[1-(furan-2-yl)propan-2-ylamino]benzoic acid
CID 107281770
4-(benzylamino)-2-bromobenzoic acid
CID 107281682
N-[4-(furan-2-ylmethylamino)phenyl]benzamide
CID 112981782
1-[4-(furan-2-ylmethylamino)phenyl]-3-phenylurea
CID 112981834
2,3-difluoro-4-(furan-2-ylmethylamino)benzoic acid
CID 79837782
2-(2-bromophenyl)-N-[4-(furan-2-ylmethylamino)phenyl]acetamide
CID 112981838
methyl 2-fluoro-5-(furan-2-ylmethylamino)benzoate
CID 43715391
4-[2-(furan-2-yl)ethylamino]-2-(trifluoromethyl)benzoic acid
CID 62709632
4-bromo-2-(furan-2-ylmethylcarbamoylamino)benzoic acid
CID 61187529
2-bromo-4-(2,2-dimethylbutylamino)benzoic acid
CID 107282368
2-bromo-N-[6-(furan-2-ylmethylamino)-3-pyridinyl]benzamide
CID 113011315
2,5-dibromo-N-(furan-2-ylmethyl)benzamide
CID 114369742

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(furan-2-ylmethylamino)benzoic acid?
The IUPAC name of 2-bromo-4-(furan-2-ylmethylamino)benzoic acid (CID 107281668) is 2-bromo-4-(furan-2-ylmethylamino)benzoic acid.
What is the SMILES notation for 2-bromo-4-(furan-2-ylmethylamino)benzoic acid?
The canonical SMILES for 2-bromo-4-(furan-2-ylmethylamino)benzoic acid is O=C(O)c1ccc(NCc2ccco2)cc1Br.
What is the InChIKey of 2-bromo-4-(furan-2-ylmethylamino)benzoic acid?
The InChIKey is ACSPGQFGEMABOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO3/c13-11-6-8(3-4-10(11)12(15)16)14-7-9-2-1-5-17-9/h1-6,14H,7H2,(H,15,16).
What are the key properties of 2-bromo-4-(furan-2-ylmethylamino)benzoic acid?
2-bromo-4-(furan-2-ylmethylamino)benzoic 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 2-bromo-4-(furan-2-ylmethylamino)benzoic acid is sourced from PubChem (CID 107281668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).