1-[4-(aminomethyl)piperidin-1-yl]propane-1,2-dione;molecular hydrogen

C9H18N2O2 — CID 143709802

IUPAC1-[4-(aminomethyl)piperidin-1-yl]propane-1,2-dione;molecular hydrogen
SMILESCC(=O)C(=O)N1CCC(CN)CC1.[H][H]
InChIInChI=1S/C9H16N2O2.H2/c1-7(12)9(13)11-4-2-8(6-10)3-5-11;/h8H,2-6,10H2,1H3;1H
InChIKeyICIHXFCZHFSFEE-UHFFFAOYSA-N
MW186.25 g/mol
LogP0.02
Rot. Bonds2

About 1-[4-(aminomethyl)piperidin-1-yl]propane-1,2-dione;molecular hydrogen

1-[4-(aminomethyl)piperidin-1-yl]propane-1,2-dione;molecular hydrogen (PubChem CID 143709802) has the molecular formula C9H18N2O2 and a molecular weight of 186.25 g/mol. Its IUPAC name is 1-[4-(aminomethyl)piperidin-1-yl]propane-1,2-dione;molecular hydrogen.

Molecular Properties

Compound Name1-[4-(aminomethyl)piperidin-1-yl]propane-1,2-dione;molecular hydrogen
PubChem CID143709802
Molecular FormulaC9H18N2O2
Molecular Weight186.25 g/mol
Exact Mass186.14
IUPAC Name1-[4-(aminomethyl)piperidin-1-yl]propane-1,2-dione;molecular hydrogen
SMILESCC(=O)C(=O)N1CCC(CN)CC1.[H][H]
InChIInChI=1S/C9H16N2O2.H2/c1-7(12)9(13)11-4-2-8(6-10)3-5-11;/h8H,2-6,10H2,1H3;1H
InChIKeyICIHXFCZHFSFEE-UHFFFAOYSA-N
XLogP0.02
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)piperidin-1-yl]propane-1,2-dione;molecular hydrogen?
The IUPAC name of 1-[4-(aminomethyl)piperidin-1-yl]propane-1,2-dione;molecular hydrogen (CID 143709802) is 1-[4-(aminomethyl)piperidin-1-yl]propane-1,2-dione;molecular hydrogen.
What is the SMILES notation for 1-[4-(aminomethyl)piperidin-1-yl]propane-1,2-dione;molecular hydrogen?
The canonical SMILES for 1-[4-(aminomethyl)piperidin-1-yl]propane-1,2-dione;molecular hydrogen is CC(=O)C(=O)N1CCC(CN)CC1.[H][H].
What is the InChIKey of 1-[4-(aminomethyl)piperidin-1-yl]propane-1,2-dione;molecular hydrogen?
The InChIKey is ICIHXFCZHFSFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2.H2/c1-7(12)9(13)11-4-2-8(6-10)3-5-11;/h8H,2-6,10H2,1H3;1H.
What are the key properties of 1-[4-(aminomethyl)piperidin-1-yl]propane-1,2-dione;molecular hydrogen?
1-[4-(aminomethyl)piperidin-1-yl]propane-1,2-dione;molecular hydrogen has a molecular weight of 186.25 g/mol, XLogP of 0.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)piperidin-1-yl]propane-1,2-dione;molecular hydrogen is sourced from PubChem (CID 143709802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).