CID 59100794

C12H20BNO2 — CID 59100794

IUPAC—
SMILES[B]C(=O)N1[C@@H](CC)[C@@H](C/C=C/C)OC1(C)C
InChIInChI=1S/C12H20BNO2/c1-5-7-8-10-9(6-2)14(11(13)15)12(3,4)16-10/h5,7,9-10H,6,8H2,1-4H3/b7-5+/t9-,10+/m0/s1
InChIKeyWRZFTVQCTVKXTK-IUUOVRRDSA-N
MW221.11 g/mol
LogP2.46
Rot. Bonds3

About CID 59100794

CID 59100794 (PubChem CID 59100794) has the molecular formula C12H20BNO2 and a molecular weight of 221.11 g/mol.

Molecular Properties

Compound NameCID 59100794
PubChem CID59100794
Molecular FormulaC12H20BNO2
Molecular Weight221.11 g/mol
Exact Mass221.16
IUPAC Name—
SMILES[B]C(=O)N1[C@@H](CC)[C@@H](C/C=C/C)OC1(C)C
InChIInChI=1S/C12H20BNO2/c1-5-7-8-10-9(6-2)14(11(13)15)12(3,4)16-10/h5,7,9-10H,6,8H2,1-4H3/b7-5+/t9-,10+/m0/s1
InChIKeyWRZFTVQCTVKXTK-IUUOVRRDSA-N
XLogP2.46
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.11
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 59100794?
The IUPAC name of CID 59100794 (CID 59100794) is not available.
What is the SMILES notation for CID 59100794?
The canonical SMILES for CID 59100794 is [B]C(=O)N1[C@@H](CC)[C@@H](C/C=C/C)OC1(C)C.
What is the InChIKey of CID 59100794?
The InChIKey is WRZFTVQCTVKXTK-IUUOVRRDSA-N. The full InChI is InChI=1S/C12H20BNO2/c1-5-7-8-10-9(6-2)14(11(13)15)12(3,4)16-10/h5,7,9-10H,6,8H2,1-4H3/b7-5+/t9-,10+/m0/s1.
What are the key properties of CID 59100794?
CID 59100794 has a molecular weight of 221.11 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59100794 is sourced from PubChem (CID 59100794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).