4-[[5-(aminomethyl)-2-pyridinyl]oxy]cyclohexan-1-one;oxalic acid

C14H18N2O6 — CID 86261779

IUPAC4-[[5-(aminomethyl)-2-pyridinyl]oxy]cyclohexan-1-one;oxalic acid
SMILESNCc1ccc(OC2CCC(=O)CC2)nc1.O=C(O)C(=O)O
InChIInChI=1S/C12H16N2O2.C2H2O4/c13-7-9-1-6-12(14-8-9)16-11-4-2-10(15)3-5-11;3-1(4)2(5)6/h1,6,8,11H,2-5,7,13H2;(H,3,4)(H,5,6)
InChIKeyNQGQJBQTCMRAEN-UHFFFAOYSA-N
MW310.31 g/mol
LogP0.59
Rot. Bonds3

About 4-[[5-(aminomethyl)-2-pyridinyl]oxy]cyclohexan-1-one;oxalic acid

4-[[5-(aminomethyl)-2-pyridinyl]oxy]cyclohexan-1-one;oxalic acid (PubChem CID 86261779) has the molecular formula C14H18N2O6 and a molecular weight of 310.31 g/mol. Its IUPAC name is 4-[[5-(aminomethyl)-2-pyridinyl]oxy]cyclohexan-1-one;oxalic acid.

Molecular Properties

Compound Name4-[[5-(aminomethyl)-2-pyridinyl]oxy]cyclohexan-1-one;oxalic acid
PubChem CID86261779
Molecular FormulaC14H18N2O6
Molecular Weight310.31 g/mol
Exact Mass310.12
IUPAC Name4-[[5-(aminomethyl)-2-pyridinyl]oxy]cyclohexan-1-one;oxalic acid
SMILESNCc1ccc(OC2CCC(=O)CC2)nc1.O=C(O)C(=O)O
InChIInChI=1S/C12H16N2O2.C2H2O4/c13-7-9-1-6-12(14-8-9)16-11-4-2-10(15)3-5-11;3-1(4)2(5)6/h1,6,8,11H,2-5,7,13H2;(H,3,4)(H,5,6)
InChIKeyNQGQJBQTCMRAEN-UHFFFAOYSA-N
XLogP0.59
TPSA139.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 4-[[5-(aminomethyl)-2-pyridinyl]oxy]cyclohexan-1-one;oxalic acid?
The IUPAC name of 4-[[5-(aminomethyl)-2-pyridinyl]oxy]cyclohexan-1-one;oxalic acid (CID 86261779) is 4-[[5-(aminomethyl)-2-pyridinyl]oxy]cyclohexan-1-one;oxalic acid.
What is the SMILES notation for 4-[[5-(aminomethyl)-2-pyridinyl]oxy]cyclohexan-1-one;oxalic acid?
The canonical SMILES for 4-[[5-(aminomethyl)-2-pyridinyl]oxy]cyclohexan-1-one;oxalic acid is NCc1ccc(OC2CCC(=O)CC2)nc1.O=C(O)C(=O)O.
What is the InChIKey of 4-[[5-(aminomethyl)-2-pyridinyl]oxy]cyclohexan-1-one;oxalic acid?
The InChIKey is NQGQJBQTCMRAEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2.C2H2O4/c13-7-9-1-6-12(14-8-9)16-11-4-2-10(15)3-5-11;3-1(4)2(5)6/h1,6,8,11H,2-5,7,13H2;(H,3,4)(H,5,6).
What are the key properties of 4-[[5-(aminomethyl)-2-pyridinyl]oxy]cyclohexan-1-one;oxalic acid?
4-[[5-(aminomethyl)-2-pyridinyl]oxy]cyclohexan-1-one;oxalic acid has a molecular weight of 310.31 g/mol, XLogP of 0.59, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(aminomethyl)-2-pyridinyl]oxy]cyclohexan-1-one;oxalic acid is sourced from PubChem (CID 86261779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).