CID 159453114

C6H12B16N2O — CID 159453114

IUPAC—
SMILESCC(=O)N1CCNCC1.[B]B([B])B([B])B(B([B])[B])B(B([B])[B])B([B])[B]
InChIInChI=1S/C6H12N2O.B16/c1-6(9)8-4-2-7-3-5-8;1-10(2)14(9)16(13(7)8)15(11(3)4)12(5)6/h7H,2-5H2,1H3;
InChIKeyAUGQSNQJRGCFKJ-UHFFFAOYSA-N
MW301.17 g/mol
LogP-6.65
Rot. Bonds6

About CID 159453114

CID 159453114 (PubChem CID 159453114) has the molecular formula C6H12B16N2O and a molecular weight of 301.17 g/mol.

Molecular Properties

Compound NameCID 159453114
PubChem CID159453114
Molecular FormulaC6H12B16N2O
Molecular Weight301.17 g/mol
Exact Mass304.24
IUPAC Name—
SMILESCC(=O)N1CCNCC1.[B]B([B])B([B])B(B([B])[B])B(B([B])[B])B([B])[B]
InChIInChI=1S/C6H12N2O.B16/c1-6(9)8-4-2-7-3-5-8;1-10(2)14(9)16(13(7)8)15(11(3)4)12(5)6/h7H,2-5H2,1H3;
InChIKeyAUGQSNQJRGCFKJ-UHFFFAOYSA-N
XLogP-6.65
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.17
LogP ≤ 5-6.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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2-oxo-2-piperazin-1-ylacetic acid
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S-[1-(4-acetylpiperazine-1-carbonyl)azetidin-3-yl] ethanethioate;1-piperazin-1-ylethanone
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Frequently Asked Questions

What is the IUPAC name of CID 159453114?
The IUPAC name of CID 159453114 (CID 159453114) is not available.
What is the SMILES notation for CID 159453114?
The canonical SMILES for CID 159453114 is CC(=O)N1CCNCC1.[B]B([B])B([B])B(B([B])[B])B(B([B])[B])B([B])[B].
What is the InChIKey of CID 159453114?
The InChIKey is AUGQSNQJRGCFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O.B16/c1-6(9)8-4-2-7-3-5-8;1-10(2)14(9)16(13(7)8)15(11(3)4)12(5)6/h7H,2-5H2,1H3;.
What are the key properties of CID 159453114?
CID 159453114 has a molecular weight of 301.17 g/mol, XLogP of -6.65, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159453114 is sourced from PubChem (CID 159453114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).