8-[(3-bromofuran-2-carbonyl)amino]octanoic acid

C13H18BrNO4 — CID 120535676

IUPAC8-[(3-bromofuran-2-carbonyl)amino]octanoic acid
SMILESO=C(O)CCCCCCCNC(=O)c1occc1Br
InChIInChI=1S/C13H18BrNO4/c14-10-7-9-19-12(10)13(18)15-8-5-3-1-2-4-6-11(16)17/h7,9H,1-6,8H2,(H,15,18)(H,16,17)
InChIKeyGBDDCTOPPFUKQQ-UHFFFAOYSA-N
MW332.19 g/mol
LogP3.20
Rot. Bonds9

About 8-[(3-bromofuran-2-carbonyl)amino]octanoic acid

8-[(3-bromofuran-2-carbonyl)amino]octanoic acid (PubChem CID 120535676) has the molecular formula C13H18BrNO4 and a molecular weight of 332.19 g/mol. Its IUPAC name is 8-[(3-bromofuran-2-carbonyl)amino]octanoic acid.

Molecular Properties

Compound Name8-[(3-bromofuran-2-carbonyl)amino]octanoic acid
PubChem CID120535676
Molecular FormulaC13H18BrNO4
Molecular Weight332.19 g/mol
Exact Mass331.04
IUPAC Name8-[(3-bromofuran-2-carbonyl)amino]octanoic acid
SMILESO=C(O)CCCCCCCNC(=O)c1occc1Br
InChIInChI=1S/C13H18BrNO4/c14-10-7-9-19-12(10)13(18)15-8-5-3-1-2-4-6-11(16)17/h7,9H,1-6,8H2,(H,15,18)(H,16,17)
InChIKeyGBDDCTOPPFUKQQ-UHFFFAOYSA-N
XLogP3.20
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.19
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

8-[(2-bromobenzoyl)amino]octanoic acid
CID 10807216
N-(2-amino-2-oxoethyl)-3-bromofuran-2-carboxamide
CID 130634636
7-[(5-bromo-2-chlorobenzoyl)amino]heptanoic acid
CID 43240050
6-[[3,5-bis(5-carboxypentylcarbamoyl)benzoyl]amino]hexanoic acid
CID 71378278
7-[(3-bromopyridine-4-carbonyl)amino]heptanoic acid
CID 120524022
7-[[2-(4-bromophenyl)acetyl]amino]heptanoic acid
CID 24702414
6-[(4-bromo-3-nitrobenzoyl)amino]hexanoic acid
CID 43238430
7-[(4-hydroxybenzoyl)amino]heptanoic acid
CID 24691793
N-(4-bromobutyl)-3-methylfuran-2-carboxamide
CID 106845761
4-[(2-methylfuran-3-carbonyl)amino]butanoic acid
CID 16777160
6-[(3,4,7-trimethyl-1-benzofuran-2-carbonyl)amino]hexanoic acid
CID 119219938
6-[(3-bromo-6-fluoro-2-methylbenzoyl)amino]hexanoic acid
CID 166277024

Frequently Asked Questions

What is the IUPAC name of 8-[(3-bromofuran-2-carbonyl)amino]octanoic acid?
The IUPAC name of 8-[(3-bromofuran-2-carbonyl)amino]octanoic acid (CID 120535676) is 8-[(3-bromofuran-2-carbonyl)amino]octanoic acid.
What is the SMILES notation for 8-[(3-bromofuran-2-carbonyl)amino]octanoic acid?
The canonical SMILES for 8-[(3-bromofuran-2-carbonyl)amino]octanoic acid is O=C(O)CCCCCCCNC(=O)c1occc1Br.
What is the InChIKey of 8-[(3-bromofuran-2-carbonyl)amino]octanoic acid?
The InChIKey is GBDDCTOPPFUKQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO4/c14-10-7-9-19-12(10)13(18)15-8-5-3-1-2-4-6-11(16)17/h7,9H,1-6,8H2,(H,15,18)(H,16,17).
What are the key properties of 8-[(3-bromofuran-2-carbonyl)amino]octanoic acid?
8-[(3-bromofuran-2-carbonyl)amino]octanoic acid has a molecular weight of 332.19 g/mol, XLogP of 3.20, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3-bromofuran-2-carbonyl)amino]octanoic acid is sourced from PubChem (CID 120535676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).