CID 10586139

C12H22N3O2 — CID 10586139

IUPAC—
SMILESCC1(C)C=C(C(=O)NCCCN)C(C)(C)N1[O]
InChIInChI=1S/C12H22N3O2/c1-11(2)8-9(12(3,4)15(11)17)10(16)14-7-5-6-13/h8H,5-7,13H2,1-4H3,(H,14,16)
InChIKeyZGRKIYLQZORBQZ-UHFFFAOYSA-N
MW240.33 g/mol
LogP0.60
Rot. Bonds4

About CID 10586139

CID 10586139 (PubChem CID 10586139) has the molecular formula C12H22N3O2 and a molecular weight of 240.33 g/mol.

Molecular Properties

Compound NameCID 10586139
PubChem CID10586139
Molecular FormulaC12H22N3O2
Molecular Weight240.33 g/mol
Exact Mass240.17
IUPAC Name—
SMILESCC1(C)C=C(C(=O)NCCCN)C(C)(C)N1[O]
InChIInChI=1S/C12H22N3O2/c1-11(2)8-9(12(3,4)15(11)17)10(16)14-7-5-6-13/h8H,5-7,13H2,1-4H3,(H,14,16)
InChIKeyZGRKIYLQZORBQZ-UHFFFAOYSA-N
XLogP0.60
TPSA78.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 10586139?
The IUPAC name of CID 10586139 (CID 10586139) is not available.
What is the SMILES notation for CID 10586139?
The canonical SMILES for CID 10586139 is CC1(C)C=C(C(=O)NCCCN)C(C)(C)N1[O].
What is the InChIKey of CID 10586139?
The InChIKey is ZGRKIYLQZORBQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N3O2/c1-11(2)8-9(12(3,4)15(11)17)10(16)14-7-5-6-13/h8H,5-7,13H2,1-4H3,(H,14,16).
What are the key properties of CID 10586139?
CID 10586139 has a molecular weight of 240.33 g/mol, XLogP of 0.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 10586139 is sourced from PubChem (CID 10586139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).