1-(5-bromofuran-2-carbonyl)azocane-2-carboxylic acid

C13H16BrNO4 — CID 114239693

IUPAC1-(5-bromofuran-2-carbonyl)azocane-2-carboxylic acid
SMILESO=C(O)C1CCCCCCN1C(=O)c1ccc(Br)o1
InChIInChI=1S/C13H16BrNO4/c14-11-7-6-10(19-11)12(16)15-8-4-2-1-3-5-9(15)13(17)18/h6-7,9H,1-5,8H2,(H,17,18)
InChIKeyCHRYRWMJSLAHGY-UHFFFAOYSA-N
MW330.18 g/mol
LogP2.90
Rot. Bonds2

About 1-(5-bromofuran-2-carbonyl)azocane-2-carboxylic acid

1-(5-bromofuran-2-carbonyl)azocane-2-carboxylic acid (PubChem CID 114239693) has the molecular formula C13H16BrNO4 and a molecular weight of 330.18 g/mol. Its IUPAC name is 1-(5-bromofuran-2-carbonyl)azocane-2-carboxylic acid.

Molecular Properties

Compound Name1-(5-bromofuran-2-carbonyl)azocane-2-carboxylic acid
PubChem CID114239693
Molecular FormulaC13H16BrNO4
Molecular Weight330.18 g/mol
Exact Mass329.03
IUPAC Name1-(5-bromofuran-2-carbonyl)azocane-2-carboxylic acid
SMILESO=C(O)C1CCCCCCN1C(=O)c1ccc(Br)o1
InChIInChI=1S/C13H16BrNO4/c14-11-7-6-10(19-11)12(16)15-8-4-2-1-3-5-9(15)13(17)18/h6-7,9H,1-5,8H2,(H,17,18)
InChIKeyCHRYRWMJSLAHGY-UHFFFAOYSA-N
XLogP2.90
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5-bromofuran-2-yl)-(2-ethylazepan-1-yl)methanone
CID 115642379
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5-bromofuran-2-yl)methanone
CID 102726484
3-[(2S)-1-(5-bromofuran-2-carbonyl)piperidin-2-yl]propanoic acid
CID 94373903
[1-(5-bromofuran-2-carbonyl)pyrrolidin-2-yl]-morpholin-4-ylmethanone
CID 60707747
(2S)-1-[5-(methylsulfanylmethyl)furan-2-carbonyl]piperidine-2-carboxylic acid
CID 66264410
1-[5-(dimethylsulfamoyl)furan-2-carbonyl]piperidine-2-carboxylic acid
CID 119175911
1-(5-bromofuran-2-carbonyl)-2-methylpiperidine-4-carboxylic acid
CID 106741803
azepan-1-yl-(5-bromofuran-2-yl)methanone
CID 750410
(2S)-1-[5-[(4-bromopyrazol-1-yl)methyl]furan-2-carbonyl]piperidine-2-carboxylic acid
CID 124702289
(5-bromofuran-2-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 66261684
[2-(aminomethyl)pyrrolidin-1-yl]-(5-bromofuran-2-yl)methanone
CID 81483336
(2R)-1-(5-phenoxyfuran-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 119370875

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromofuran-2-carbonyl)azocane-2-carboxylic acid?
The IUPAC name of 1-(5-bromofuran-2-carbonyl)azocane-2-carboxylic acid (CID 114239693) is 1-(5-bromofuran-2-carbonyl)azocane-2-carboxylic acid.
What is the SMILES notation for 1-(5-bromofuran-2-carbonyl)azocane-2-carboxylic acid?
The canonical SMILES for 1-(5-bromofuran-2-carbonyl)azocane-2-carboxylic acid is O=C(O)C1CCCCCCN1C(=O)c1ccc(Br)o1.
What is the InChIKey of 1-(5-bromofuran-2-carbonyl)azocane-2-carboxylic acid?
The InChIKey is CHRYRWMJSLAHGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO4/c14-11-7-6-10(19-11)12(16)15-8-4-2-1-3-5-9(15)13(17)18/h6-7,9H,1-5,8H2,(H,17,18).
What are the key properties of 1-(5-bromofuran-2-carbonyl)azocane-2-carboxylic acid?
1-(5-bromofuran-2-carbonyl)azocane-2-carboxylic acid has a molecular weight of 330.18 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromofuran-2-carbonyl)azocane-2-carboxylic acid is sourced from PubChem (CID 114239693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).