2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)cyclohexane-1-carboxylic acid

C16H19NO5 — CID 2862450

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C16H19NO5/c18-15(11-3-1-2-4-12(11)16(19)20)17-10-5-6-13-14(9-10)22-8-7-21-13/h5-6,9,11-12H,1-4,7-8H2,(H,17,18)(H,19,20)
InChIKeyLWYYYWNLCLHWQV-UHFFFAOYSA-N
MW305.33 g/mol
LogP2.29
Rot. Bonds3

About 2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)cyclohexane-1-carboxylic acid

2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)cyclohexane-1-carboxylic acid (PubChem CID 2862450) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)cyclohexane-1-carboxylic acid
PubChem CID2862450
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C16H19NO5/c18-15(11-3-1-2-4-12(11)16(19)20)17-10-5-6-13-14(9-10)22-8-7-21-13/h5-6,9,11-12H,1-4,7-8H2,(H,17,18)(H,19,20)
InChIKeyLWYYYWNLCLHWQV-UHFFFAOYSA-N
XLogP2.29
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)cyclohexane-1-carboxylic acid (CID 2862450) is 2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)cyclohexane-1-carboxylic acid is O=C(O)C1CCCCC1C(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)cyclohexane-1-carboxylic acid?
The InChIKey is LWYYYWNLCLHWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO5/c18-15(11-3-1-2-4-12(11)16(19)20)17-10-5-6-13-14(9-10)22-8-7-21-13/h5-6,9,11-12H,1-4,7-8H2,(H,17,18)(H,19,20).
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)cyclohexane-1-carboxylic acid?
2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)cyclohexane-1-carboxylic acid has a molecular weight of 305.33 g/mol, XLogP of 2.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 2862450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).