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

C13H16BrNO4 — CID 106850974

IUPAC1-[(2-bromofuran-3-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid
SMILESCC1CCCCC1(NC(=O)c1ccoc1Br)C(=O)O
InChIInChI=1S/C13H16BrNO4/c1-8-4-2-3-6-13(8,12(17)18)15-11(16)9-5-7-19-10(9)14/h5,7-8H,2-4,6H2,1H3,(H,15,16)(H,17,18)
InChIKeyXOIMHWPOBHXVAO-UHFFFAOYSA-N
MW330.18 g/mol
LogP2.81
Rot. Bonds3

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

1-[(2-bromofuran-3-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid (PubChem CID 106850974) has the molecular formula C13H16BrNO4 and a molecular weight of 330.18 g/mol. Its IUPAC name is 1-[(2-bromofuran-3-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2-bromofuran-3-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid
PubChem CID106850974
Molecular FormulaC13H16BrNO4
Molecular Weight330.18 g/mol
Exact Mass329.03
IUPAC Name1-[(2-bromofuran-3-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid
SMILESCC1CCCCC1(NC(=O)c1ccoc1Br)C(=O)O
InChIInChI=1S/C13H16BrNO4/c1-8-4-2-3-6-13(8,12(17)18)15-11(16)9-5-7-19-10(9)14/h5,7-8H,2-4,6H2,1H3,(H,15,16)(H,17,18)
InChIKeyXOIMHWPOBHXVAO-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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Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromofuran-3-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(2-bromofuran-3-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid (CID 106850974) is 1-[(2-bromofuran-3-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(2-bromofuran-3-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(2-bromofuran-3-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid is CC1CCCCC1(NC(=O)c1ccoc1Br)C(=O)O.
What is the InChIKey of 1-[(2-bromofuran-3-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid?
The InChIKey is XOIMHWPOBHXVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO4/c1-8-4-2-3-6-13(8,12(17)18)15-11(16)9-5-7-19-10(9)14/h5,7-8H,2-4,6H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 1-[(2-bromofuran-3-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid?
1-[(2-bromofuran-3-carbonyl)amino]-2-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 1-[(2-bromofuran-3-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 106850974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).