CID 176580827

C11H18BNO — CID 176580827

IUPAC—
SMILES[B]C(/C=C\C)=C/C(=C)C(CN)CCO
InChIInChI=1S/C11H18BNO/c1-3-4-11(12)7-9(2)10(8-13)5-6-14/h3-4,7,10,14H,2,5-6,8,13H2,1H3/b4-3-,11-7+
InChIKeyJOJPXVRLGXBOCZ-CCBPTBINSA-N
MW191.08 g/mol
LogP1.13
Rot. Bonds6

About CID 176580827

CID 176580827 (PubChem CID 176580827) has the molecular formula C11H18BNO and a molecular weight of 191.08 g/mol.

Molecular Properties

Compound NameCID 176580827
PubChem CID176580827
Molecular FormulaC11H18BNO
Molecular Weight191.08 g/mol
Exact Mass191.15
IUPAC Name—
SMILES[B]C(/C=C\C)=C/C(=C)C(CN)CCO
InChIInChI=1S/C11H18BNO/c1-3-4-11(12)7-9(2)10(8-13)5-6-14/h3-4,7,10,14H,2,5-6,8,13H2,1H3/b4-3-,11-7+
InChIKeyJOJPXVRLGXBOCZ-CCBPTBINSA-N
XLogP1.13
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.08
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 176580827?
The IUPAC name of CID 176580827 (CID 176580827) is not available.
What is the SMILES notation for CID 176580827?
The canonical SMILES for CID 176580827 is [B]C(/C=C\C)=C/C(=C)C(CN)CCO.
What is the InChIKey of CID 176580827?
The InChIKey is JOJPXVRLGXBOCZ-CCBPTBINSA-N. The full InChI is InChI=1S/C11H18BNO/c1-3-4-11(12)7-9(2)10(8-13)5-6-14/h3-4,7,10,14H,2,5-6,8,13H2,1H3/b4-3-,11-7+.
What are the key properties of CID 176580827?
CID 176580827 has a molecular weight of 191.08 g/mol, XLogP of 1.13, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176580827 is sourced from PubChem (CID 176580827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).