5-[[(3-bromoquinolin-8-yl)amino]methyl]furan-2-carboxylic acid

C15H11BrN2O3 — CID 116783544

IUPAC5-[[(3-bromoquinolin-8-yl)amino]methyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(CNc2cccc3cc(Br)cnc23)o1
InChIInChI=1S/C15H11BrN2O3/c16-10-6-9-2-1-3-12(14(9)18-7-10)17-8-11-4-5-13(21-11)15(19)20/h1-7,17H,8H2,(H,19,20)
InChIKeyXVNNEWRKLOLHOQ-UHFFFAOYSA-N
MW347.17 g/mol
LogP3.90
Rot. Bonds4

About 5-[[(3-bromoquinolin-8-yl)amino]methyl]furan-2-carboxylic acid

5-[[(3-bromoquinolin-8-yl)amino]methyl]furan-2-carboxylic acid (PubChem CID 116783544) has the molecular formula C15H11BrN2O3 and a molecular weight of 347.17 g/mol. Its IUPAC name is 5-[[(3-bromoquinolin-8-yl)amino]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(3-bromoquinolin-8-yl)amino]methyl]furan-2-carboxylic acid
PubChem CID116783544
Molecular FormulaC15H11BrN2O3
Molecular Weight347.17 g/mol
Exact Mass346.00
IUPAC Name5-[[(3-bromoquinolin-8-yl)amino]methyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(CNc2cccc3cc(Br)cnc23)o1
InChIInChI=1S/C15H11BrN2O3/c16-10-6-9-2-1-3-12(14(9)18-7-10)17-8-11-4-5-13(21-11)15(19)20/h1-7,17H,8H2,(H,19,20)
InChIKeyXVNNEWRKLOLHOQ-UHFFFAOYSA-N
XLogP3.90
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.17
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[[(3-bromoquinolin-8-yl)amino]methyl]furan-2-carboxylic acid with MolForge

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Related Compounds

(E)-4-[(3-bromoquinolin-8-yl)amino]but-2-enoic acid
CID 103267533
3-bromo-N-[(3,4-difluorophenyl)methyl]quinolin-8-amine
CID 116783370
4-[[(3-bromoquinolin-8-yl)amino]methyl]benzonitrile
CID 116783275
5-[(3-bromoquinolin-8-yl)amino]pentanoic acid
CID 116784480
2-[(3-bromoquinolin-8-yl)amino]-1-morpholin-4-ylethanone
CID 116784204
3-bromo-N-[(2-methyl-1,3-thiazol-5-yl)methyl]quinolin-8-amine
CID 116783537
5-[[(6-bromo-3-pyridinyl)amino]methyl]furan-2-carboxylic acid
CID 114051655
(Z)-4-[(3-bromoquinolin-8-yl)amino]-2-ethylbut-2-enoic acid
CID 103267539
5-[(2-chloro-3-methylanilino)methyl]furan-2-carboxylic acid
CID 114250964
3-bromo-N-[(3-methyl-2-pyridinyl)methyl]quinolin-8-amine
CID 116784241
3-bromo-N-[(2,3-difluorophenyl)methyl]quinolin-8-amine
CID 116783545
5-[(4-bromo-2,5-difluoroanilino)methyl]furan-2-carboxylic acid
CID 107609997

Frequently Asked Questions

What is the IUPAC name of 5-[[(3-bromoquinolin-8-yl)amino]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[(3-bromoquinolin-8-yl)amino]methyl]furan-2-carboxylic acid (CID 116783544) is 5-[[(3-bromoquinolin-8-yl)amino]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[(3-bromoquinolin-8-yl)amino]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[(3-bromoquinolin-8-yl)amino]methyl]furan-2-carboxylic acid is O=C(O)c1ccc(CNc2cccc3cc(Br)cnc23)o1.
What is the InChIKey of 5-[[(3-bromoquinolin-8-yl)amino]methyl]furan-2-carboxylic acid?
The InChIKey is XVNNEWRKLOLHOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN2O3/c16-10-6-9-2-1-3-12(14(9)18-7-10)17-8-11-4-5-13(21-11)15(19)20/h1-7,17H,8H2,(H,19,20).
What are the key properties of 5-[[(3-bromoquinolin-8-yl)amino]methyl]furan-2-carboxylic acid?
5-[[(3-bromoquinolin-8-yl)amino]methyl]furan-2-carboxylic acid has a molecular weight of 347.17 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3-bromoquinolin-8-yl)amino]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 116783544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).