[3-(prop-2-enoylamino)cyclohexyl]boronic acid

C9H16BNO3 — CID 89424460

IUPAC[3-(prop-2-enoylamino)cyclohexyl]boronic acid
SMILESC=CC(=O)NC1CCCC(B(O)O)C1
InChIInChI=1S/C9H16BNO3/c1-2-9(12)11-8-5-3-4-7(6-8)10(13)14/h2,7-8,13-14H,1,3-6H2,(H,11,12)
InChIKeyPNRCDMCGDGFWMG-UHFFFAOYSA-N
MW197.04 g/mol
LogP0.07
Rot. Bonds3

About [3-(prop-2-enoylamino)cyclohexyl]boronic acid

[3-(prop-2-enoylamino)cyclohexyl]boronic acid (PubChem CID 89424460) has the molecular formula C9H16BNO3 and a molecular weight of 197.04 g/mol. Its IUPAC name is [3-(prop-2-enoylamino)cyclohexyl]boronic acid.

Molecular Properties

Compound Name[3-(prop-2-enoylamino)cyclohexyl]boronic acid
PubChem CID89424460
Molecular FormulaC9H16BNO3
Molecular Weight197.04 g/mol
Exact Mass197.12
IUPAC Name[3-(prop-2-enoylamino)cyclohexyl]boronic acid
SMILESC=CC(=O)NC1CCCC(B(O)O)C1
InChIInChI=1S/C9H16BNO3/c1-2-9(12)11-8-5-3-4-7(6-8)10(13)14/h2,7-8,13-14H,1,3-6H2,(H,11,12)
InChIKeyPNRCDMCGDGFWMG-UHFFFAOYSA-N
XLogP0.07
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.04
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(prop-2-enoylamino)cyclohexyl]boronic acid?
The IUPAC name of [3-(prop-2-enoylamino)cyclohexyl]boronic acid (CID 89424460) is [3-(prop-2-enoylamino)cyclohexyl]boronic acid.
What is the SMILES notation for [3-(prop-2-enoylamino)cyclohexyl]boronic acid?
The canonical SMILES for [3-(prop-2-enoylamino)cyclohexyl]boronic acid is C=CC(=O)NC1CCCC(B(O)O)C1.
What is the InChIKey of [3-(prop-2-enoylamino)cyclohexyl]boronic acid?
The InChIKey is PNRCDMCGDGFWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BNO3/c1-2-9(12)11-8-5-3-4-7(6-8)10(13)14/h2,7-8,13-14H,1,3-6H2,(H,11,12).
What are the key properties of [3-(prop-2-enoylamino)cyclohexyl]boronic acid?
[3-(prop-2-enoylamino)cyclohexyl]boronic acid has a molecular weight of 197.04 g/mol, XLogP of 0.07, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(prop-2-enoylamino)cyclohexyl]boronic acid is sourced from PubChem (CID 89424460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).