CID 10067126

C18H22BNO6- — CID 10067126

IUPAC—
SMILESCCO/C(O[B-](OC(C)=O)OC(C)=O)=C1\CCC\C1=N/c1ccccc1
InChIInChI=1S/C18H22BNO6/c1-4-23-18(26-19(24-13(2)21)25-14(3)22)16-11-8-12-17(16)20-15-9-6-5-7-10-15/h5-7,9-10H,4,8,11-12H2,1-3H3/q-1/b18-16-,20-17+
InChIKeyVFOBUPFUYCIYGP-OPMCAQPSSA-N
MW359.19 g/mol
LogP3.32
Rot. Bonds7

About CID 10067126

CID 10067126 (PubChem CID 10067126) has the molecular formula C18H22BNO6- and a molecular weight of 359.19 g/mol.

Molecular Properties

Compound NameCID 10067126
PubChem CID10067126
Molecular FormulaC18H22BNO6-
Molecular Weight359.19 g/mol
Exact Mass359.15
IUPAC Name—
SMILESCCO/C(O[B-](OC(C)=O)OC(C)=O)=C1\CCC\C1=N/c1ccccc1
InChIInChI=1S/C18H22BNO6/c1-4-23-18(26-19(24-13(2)21)25-14(3)22)16-11-8-12-17(16)20-15-9-6-5-7-10-15/h5-7,9-10H,4,8,11-12H2,1-3H3/q-1/b18-16-,20-17+
InChIKeyVFOBUPFUYCIYGP-OPMCAQPSSA-N
XLogP3.32
TPSA83.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.19
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 10067126?
The IUPAC name of CID 10067126 (CID 10067126) is not available.
What is the SMILES notation for CID 10067126?
The canonical SMILES for CID 10067126 is CCO/C(O[B-](OC(C)=O)OC(C)=O)=C1\CCC\C1=N/c1ccccc1.
What is the InChIKey of CID 10067126?
The InChIKey is VFOBUPFUYCIYGP-OPMCAQPSSA-N. The full InChI is InChI=1S/C18H22BNO6/c1-4-23-18(26-19(24-13(2)21)25-14(3)22)16-11-8-12-17(16)20-15-9-6-5-7-10-15/h5-7,9-10H,4,8,11-12H2,1-3H3/q-1/b18-16-,20-17+.
What are the key properties of CID 10067126?
CID 10067126 has a molecular weight of 359.19 g/mol, XLogP of 3.32, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 10067126 is sourced from PubChem (CID 10067126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).