CID 158941313

C12H26B2Cl2N2O3 — CID 158941313

IUPAC—
SMILESC#C.C#C.CCC(=O)NC.CCC(=O)O.CN.Cl.Cl.[B].[B]
InChIInChI=1S/C4H9NO.C3H6O2.2C2H2.CH5N.2B.2ClH/c1-3-4(6)5-2;1-2-3(4)5;3*1-2;;;;/h3H2,1-2H3,(H,5,6);2H2,1H3,(H,4,5);2*1-2H;2H2,1H3;;;2*1H
InChIKeyGHVGGKVOAOJTFZ-UHFFFAOYSA-N
MW338.88 g/mol
LogP0.78
Rot. Bonds2

About CID 158941313

CID 158941313 (PubChem CID 158941313) has the molecular formula C12H26B2Cl2N2O3 and a molecular weight of 338.88 g/mol.

Molecular Properties

Compound NameCID 158941313
PubChem CID158941313
Molecular FormulaC12H26B2Cl2N2O3
Molecular Weight338.88 g/mol
Exact Mass338.15
IUPAC Name—
SMILESC#C.C#C.CCC(=O)NC.CCC(=O)O.CN.Cl.Cl.[B].[B]
InChIInChI=1S/C4H9NO.C3H6O2.2C2H2.CH5N.2B.2ClH/c1-3-4(6)5-2;1-2-3(4)5;3*1-2;;;;/h3H2,1-2H3,(H,5,6);2H2,1H3,(H,4,5);2*1-2H;2H2,1H3;;;2*1H
InChIKeyGHVGGKVOAOJTFZ-UHFFFAOYSA-N
XLogP0.78
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.88
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 158941313?
The IUPAC name of CID 158941313 (CID 158941313) is not available.
What is the SMILES notation for CID 158941313?
The canonical SMILES for CID 158941313 is C#C.C#C.CCC(=O)NC.CCC(=O)O.CN.Cl.Cl.[B].[B].
What is the InChIKey of CID 158941313?
The InChIKey is GHVGGKVOAOJTFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO.C3H6O2.2C2H2.CH5N.2B.2ClH/c1-3-4(6)5-2;1-2-3(4)5;3*1-2;;;;/h3H2,1-2H3,(H,5,6);2H2,1H3,(H,4,5);2*1-2H;2H2,1H3;;;2*1H.
What are the key properties of CID 158941313?
CID 158941313 has a molecular weight of 338.88 g/mol, XLogP of 0.78, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158941313 is sourced from PubChem (CID 158941313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).