2-[(2-bromofuran-3-carbonyl)amino]-1-methylcyclohexane-1-carboxylic acid

C13H16BrNO4 — CID 106851180

IUPAC2-[(2-bromofuran-3-carbonyl)amino]-1-methylcyclohexane-1-carboxylic acid
SMILESCC1(C(=O)O)CCCCC1NC(=O)c1ccoc1Br
InChIInChI=1S/C13H16BrNO4/c1-13(12(17)18)6-3-2-4-9(13)15-11(16)8-5-7-19-10(8)14/h5,7,9H,2-4,6H2,1H3,(H,15,16)(H,17,18)
InChIKeyWFQRGZWEUFDGQU-UHFFFAOYSA-N
MW330.18 g/mol
LogP2.81
Rot. Bonds3

About 2-[(2-bromofuran-3-carbonyl)amino]-1-methylcyclohexane-1-carboxylic acid

2-[(2-bromofuran-3-carbonyl)amino]-1-methylcyclohexane-1-carboxylic acid (PubChem CID 106851180) has the molecular formula C13H16BrNO4 and a molecular weight of 330.18 g/mol. Its IUPAC name is 2-[(2-bromofuran-3-carbonyl)amino]-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(2-bromofuran-3-carbonyl)amino]-1-methylcyclohexane-1-carboxylic acid
PubChem CID106851180
Molecular FormulaC13H16BrNO4
Molecular Weight330.18 g/mol
Exact Mass329.03
IUPAC Name2-[(2-bromofuran-3-carbonyl)amino]-1-methylcyclohexane-1-carboxylic acid
SMILESCC1(C(=O)O)CCCCC1NC(=O)c1ccoc1Br
InChIInChI=1S/C13H16BrNO4/c1-13(12(17)18)6-3-2-4-9(13)15-11(16)8-5-7-19-10(8)14/h5,7,9H,2-4,6H2,1H3,(H,15,16)(H,17,18)
InChIKeyWFQRGZWEUFDGQU-UHFFFAOYSA-N
XLogP2.81
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-bromo-3-fluorobenzoyl)amino]-1-methylcyclohexane-1-carboxylic acid
CID 83212180
2-[(2-bromo-5-methylbenzoyl)amino]-1-methylcyclohexane-1-carboxylic acid
CID 83211629
2-(furan-2-carbonylamino)-1-methylcyclohexane-1-carboxylic acid
CID 83214512
2-(furan-3-carbonylamino)-1-methylcyclohexane-1-carboxylic acid
CID 83214058
2-[(3-bromo-2-methylbenzoyl)amino]-1-methylcyclohexane-1-carboxylic acid
CID 83211032
2-[(4-bromo-3-chlorobenzoyl)amino]-1-methylcyclohexane-1-carboxylic acid
CID 83210681
1-[(2-bromofuran-3-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid
CID 106850974
1-methyl-2-(thiophene-3-carbonylamino)cyclohexane-1-carboxylic acid
CID 83214052
1-methyl-2-[(5-methylfuran-2-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 83214662
1-methyl-2-(pyridazine-4-carbonylamino)cyclohexane-1-carboxylic acid
CID 104669963
2-[(2-hydroxy-5-iodobenzoyl)amino]-1-methylcyclohexane-1-carboxylic acid
CID 107731451
2-[(5-fluoro-2-hydroxybenzoyl)amino]-1-methylcyclohexane-1-carboxylic acid
CID 83211407

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromofuran-3-carbonyl)amino]-1-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-[(2-bromofuran-3-carbonyl)amino]-1-methylcyclohexane-1-carboxylic acid (CID 106851180) is 2-[(2-bromofuran-3-carbonyl)amino]-1-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[(2-bromofuran-3-carbonyl)amino]-1-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[(2-bromofuran-3-carbonyl)amino]-1-methylcyclohexane-1-carboxylic acid is CC1(C(=O)O)CCCCC1NC(=O)c1ccoc1Br.
What is the InChIKey of 2-[(2-bromofuran-3-carbonyl)amino]-1-methylcyclohexane-1-carboxylic acid?
The InChIKey is WFQRGZWEUFDGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO4/c1-13(12(17)18)6-3-2-4-9(13)15-11(16)8-5-7-19-10(8)14/h5,7,9H,2-4,6H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-[(2-bromofuran-3-carbonyl)amino]-1-methylcyclohexane-1-carboxylic acid?
2-[(2-bromofuran-3-carbonyl)amino]-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 330.18 g/mol, XLogP of 2.81, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromofuran-3-carbonyl)amino]-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 106851180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).