6-[2-(aminomethyl)azetidin-1-yl]pyridine-2-carbonitrile;oxalic acid

C12H14N4O4 — CID 67746703

IUPAC6-[2-(aminomethyl)azetidin-1-yl]pyridine-2-carbonitrile;oxalic acid
SMILESN#Cc1cccc(N2CCC2CN)n1.O=C(O)C(=O)O
InChIInChI=1S/C10H12N4.C2H2O4/c11-6-8-2-1-3-10(13-8)14-5-4-9(14)7-12;3-1(4)2(5)6/h1-3,9H,4-5,7,12H2;(H,3,4)(H,5,6)
InChIKeyDWCZHZCVOUZTAP-UHFFFAOYSA-N
MW278.27 g/mol
LogP-0.35
Rot. Bonds2

About 6-[2-(aminomethyl)azetidin-1-yl]pyridine-2-carbonitrile;oxalic acid

6-[2-(aminomethyl)azetidin-1-yl]pyridine-2-carbonitrile;oxalic acid (PubChem CID 67746703) has the molecular formula C12H14N4O4 and a molecular weight of 278.27 g/mol. Its IUPAC name is 6-[2-(aminomethyl)azetidin-1-yl]pyridine-2-carbonitrile;oxalic acid.

Molecular Properties

Compound Name6-[2-(aminomethyl)azetidin-1-yl]pyridine-2-carbonitrile;oxalic acid
PubChem CID67746703
Molecular FormulaC12H14N4O4
Molecular Weight278.27 g/mol
Exact Mass278.10
IUPAC Name6-[2-(aminomethyl)azetidin-1-yl]pyridine-2-carbonitrile;oxalic acid
SMILESN#Cc1cccc(N2CCC2CN)n1.O=C(O)C(=O)O
InChIInChI=1S/C10H12N4.C2H2O4/c11-6-8-2-1-3-10(13-8)14-5-4-9(14)7-12;3-1(4)2(5)6/h1-3,9H,4-5,7,12H2;(H,3,4)(H,5,6)
InChIKeyDWCZHZCVOUZTAP-UHFFFAOYSA-N
XLogP-0.35
TPSA140.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 5-0.35
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 6-[2-(aminomethyl)azetidin-1-yl]pyridine-2-carbonitrile;oxalic acid?
The IUPAC name of 6-[2-(aminomethyl)azetidin-1-yl]pyridine-2-carbonitrile;oxalic acid (CID 67746703) is 6-[2-(aminomethyl)azetidin-1-yl]pyridine-2-carbonitrile;oxalic acid.
What is the SMILES notation for 6-[2-(aminomethyl)azetidin-1-yl]pyridine-2-carbonitrile;oxalic acid?
The canonical SMILES for 6-[2-(aminomethyl)azetidin-1-yl]pyridine-2-carbonitrile;oxalic acid is N#Cc1cccc(N2CCC2CN)n1.O=C(O)C(=O)O.
What is the InChIKey of 6-[2-(aminomethyl)azetidin-1-yl]pyridine-2-carbonitrile;oxalic acid?
The InChIKey is DWCZHZCVOUZTAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4.C2H2O4/c11-6-8-2-1-3-10(13-8)14-5-4-9(14)7-12;3-1(4)2(5)6/h1-3,9H,4-5,7,12H2;(H,3,4)(H,5,6).
What are the key properties of 6-[2-(aminomethyl)azetidin-1-yl]pyridine-2-carbonitrile;oxalic acid?
6-[2-(aminomethyl)azetidin-1-yl]pyridine-2-carbonitrile;oxalic acid has a molecular weight of 278.27 g/mol, XLogP of -0.35, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(aminomethyl)azetidin-1-yl]pyridine-2-carbonitrile;oxalic acid is sourced from PubChem (CID 67746703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).