CID 169213217

C13H18BNO — CID 169213217

IUPAC—
SMILES[B]C1=CCC2(CC1)CCN(C(=O)C=C)CC2
InChIInChI=1S/C13H18BNO/c1-2-12(16)15-9-7-13(8-10-15)5-3-11(14)4-6-13/h2-3H,1,4-10H2
InChIKeyLRZBQDFNNTWIMJ-UHFFFAOYSA-N
MW215.10 g/mol
LogP2.02
Rot. Bonds1

About CID 169213217

CID 169213217 (PubChem CID 169213217) has the molecular formula C13H18BNO and a molecular weight of 215.10 g/mol.

Molecular Properties

Compound NameCID 169213217
PubChem CID169213217
Molecular FormulaC13H18BNO
Molecular Weight215.10 g/mol
Exact Mass215.15
IUPAC Name—
SMILES[B]C1=CCC2(CC1)CCN(C(=O)C=C)CC2
InChIInChI=1S/C13H18BNO/c1-2-12(16)15-9-7-13(8-10-15)5-3-11(14)4-6-13/h2-3H,1,4-10H2
InChIKeyLRZBQDFNNTWIMJ-UHFFFAOYSA-N
XLogP2.02
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.10
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze CID 169213217 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2,6-diazaspiro[3.4]octan-6-yl)prop-2-en-1-one;ethane
CID 176701757
1-(10-fluoro-9-iodo-3-azaspiro[5.5]undec-9-en-3-yl)prop-2-en-1-one
CID 169213291
4,4-dimethylpiperidine;1-piperidin-1-ylprop-2-en-1-one
CID 175432940
1-[9-(4-amino-7-methyl-5-propan-2-ylpyrrolo[2,3-d]pyrimidin-6-yl)-3-azaspiro[5.5]undec-9-en-3-yl]prop-2-en-1-one
CID 169213124
1-(4,4-dimethylpiperidin-1-yl)prop-2-en-1-one;ethane;propane
CID 167457745
1-[9-[4-amino-7-methyl-5-(oxetan-3-yl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-azaspiro[5.5]undec-9-en-3-yl]prop-2-en-1-one
CID 169213258
1-(4,9-dimethyl-3-azaspiro[5.5]undec-9-en-3-yl)prop-2-en-1-one
CID 171535768
1-[9-[4-amino-5-(5-fluoropyrimidin-2-yl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-azaspiro[5.5]undec-9-en-3-yl]prop-2-en-1-one
CID 169213152
1-(azetidin-1-yl)prop-2-en-1-one
CID 25230596
1-[(3S)-3-amino-3-methylpiperidin-1-yl]prop-2-en-1-one
CID 144855598
1-[9-[1-amino-8-(4-hydroxyphenyl)-6-methylpyrrolo[1,2-a]pyrazin-7-yl]-3-azaspiro[5.5]undec-9-en-3-yl]prop-2-en-1-one;ethane
CID 171535759
1-spiro[1,3-benzodioxole-2,3'-pyrrolidine]-1'-ylprop-2-en-1-one
CID 126824922

Frequently Asked Questions

What is the IUPAC name of CID 169213217?
The IUPAC name of CID 169213217 (CID 169213217) is not available.
What is the SMILES notation for CID 169213217?
The canonical SMILES for CID 169213217 is [B]C1=CCC2(CC1)CCN(C(=O)C=C)CC2.
What is the InChIKey of CID 169213217?
The InChIKey is LRZBQDFNNTWIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BNO/c1-2-12(16)15-9-7-13(8-10-15)5-3-11(14)4-6-13/h2-3H,1,4-10H2.
What are the key properties of CID 169213217?
CID 169213217 has a molecular weight of 215.10 g/mol, XLogP of 2.02, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169213217 is sourced from PubChem (CID 169213217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).