CID 178158953

C10H15BN2O — CID 178158953

IUPAC—
SMILESCC.[B]N1CC(=C)/C(=N\C=C/C)C1=O
InChIInChI=1S/C8H9BN2O.C2H6/c1-3-4-10-7-6(2)5-11(9)8(7)12;1-2/h3-4H,2,5H2,1H3;1-2H3/b4-3-,10-7+;
InChIKeyDSMUYFJKBRPZCE-CPTGUQMKSA-N
MW190.06 g/mol
LogP1.47
Rot. Bonds1

About CID 178158953

CID 178158953 (PubChem CID 178158953) has the molecular formula C10H15BN2O and a molecular weight of 190.06 g/mol.

Molecular Properties

Compound NameCID 178158953
PubChem CID178158953
Molecular FormulaC10H15BN2O
Molecular Weight190.06 g/mol
Exact Mass190.13
IUPAC Name—
SMILESCC.[B]N1CC(=C)/C(=N\C=C/C)C1=O
InChIInChI=1S/C8H9BN2O.C2H6/c1-3-4-10-7-6(2)5-11(9)8(7)12;1-2/h3-4H,2,5H2,1H3;1-2H3/b4-3-,10-7+;
InChIKeyDSMUYFJKBRPZCE-CPTGUQMKSA-N
XLogP1.47
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.06
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 178158953?
The IUPAC name of CID 178158953 (CID 178158953) is not available.
What is the SMILES notation for CID 178158953?
The canonical SMILES for CID 178158953 is CC.[B]N1CC(=C)/C(=N\C=C/C)C1=O.
What is the InChIKey of CID 178158953?
The InChIKey is DSMUYFJKBRPZCE-CPTGUQMKSA-N. The full InChI is InChI=1S/C8H9BN2O.C2H6/c1-3-4-10-7-6(2)5-11(9)8(7)12;1-2/h3-4H,2,5H2,1H3;1-2H3/b4-3-,10-7+;.
What are the key properties of CID 178158953?
CID 178158953 has a molecular weight of 190.06 g/mol, XLogP of 1.47, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 178158953 is sourced from PubChem (CID 178158953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).