CID 58739130

C9H10BNO3 — CID 58739130

IUPAC—
SMILES[B]CC(=O)NC1=C(C(=O)OC)CC=C1
InChIInChI=1S/C9H10BNO3/c1-14-9(13)6-3-2-4-7(6)11-8(12)5-10/h2,4H,3,5H2,1H3,(H,11,12)
InChIKeySWUFCAAYEJBRGW-UHFFFAOYSA-N
MW190.99 g/mol
LogP0.08
Rot. Bonds3

About CID 58739130

CID 58739130 (PubChem CID 58739130) has the molecular formula C9H10BNO3 and a molecular weight of 190.99 g/mol.

Molecular Properties

Compound NameCID 58739130
PubChem CID58739130
Molecular FormulaC9H10BNO3
Molecular Weight190.99 g/mol
Exact Mass191.08
IUPAC Name—
SMILES[B]CC(=O)NC1=C(C(=O)OC)CC=C1
InChIInChI=1S/C9H10BNO3/c1-14-9(13)6-3-2-4-7(6)11-8(12)5-10/h2,4H,3,5H2,1H3,(H,11,12)
InChIKeySWUFCAAYEJBRGW-UHFFFAOYSA-N
XLogP0.08
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.99
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 58739130?
The IUPAC name of CID 58739130 (CID 58739130) is not available.
What is the SMILES notation for CID 58739130?
The canonical SMILES for CID 58739130 is [B]CC(=O)NC1=C(C(=O)OC)CC=C1.
What is the InChIKey of CID 58739130?
The InChIKey is SWUFCAAYEJBRGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BNO3/c1-14-9(13)6-3-2-4-7(6)11-8(12)5-10/h2,4H,3,5H2,1H3,(H,11,12).
What are the key properties of CID 58739130?
CID 58739130 has a molecular weight of 190.99 g/mol, XLogP of 0.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58739130 is sourced from PubChem (CID 58739130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).