2-(1-cinnolin-4-ylazetidin-3-yl)acetic acid

C13H13N3O2 — CID 64618649

IUPAC2-(1-cinnolin-4-ylazetidin-3-yl)acetic acid
SMILESO=C(O)CC1CN(c2cnnc3ccccc23)C1
InChIInChI=1S/C13H13N3O2/c17-13(18)5-9-7-16(8-9)12-6-14-15-11-4-2-1-3-10(11)12/h1-4,6,9H,5,7-8H2,(H,17,18)
InChIKeyRIXXKIXLWDGMPJ-UHFFFAOYSA-N
MW243.27 g/mol
LogP1.54
Rot. Bonds3

About 2-(1-cinnolin-4-ylazetidin-3-yl)acetic acid

2-(1-cinnolin-4-ylazetidin-3-yl)acetic acid (PubChem CID 64618649) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is 2-(1-cinnolin-4-ylazetidin-3-yl)acetic acid.

Molecular Properties

Compound Name2-(1-cinnolin-4-ylazetidin-3-yl)acetic acid
PubChem CID64618649
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC Name2-(1-cinnolin-4-ylazetidin-3-yl)acetic acid
SMILESO=C(O)CC1CN(c2cnnc3ccccc23)C1
InChIInChI=1S/C13H13N3O2/c17-13(18)5-9-7-16(8-9)12-6-14-15-11-4-2-1-3-10(11)12/h1-4,6,9H,5,7-8H2,(H,17,18)
InChIKeyRIXXKIXLWDGMPJ-UHFFFAOYSA-N
XLogP1.54
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-cinnolin-4-ylazetidin-3-yl)acetic acid?
The IUPAC name of 2-(1-cinnolin-4-ylazetidin-3-yl)acetic acid (CID 64618649) is 2-(1-cinnolin-4-ylazetidin-3-yl)acetic acid.
What is the SMILES notation for 2-(1-cinnolin-4-ylazetidin-3-yl)acetic acid?
The canonical SMILES for 2-(1-cinnolin-4-ylazetidin-3-yl)acetic acid is O=C(O)CC1CN(c2cnnc3ccccc23)C1.
What is the InChIKey of 2-(1-cinnolin-4-ylazetidin-3-yl)acetic acid?
The InChIKey is RIXXKIXLWDGMPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2/c17-13(18)5-9-7-16(8-9)12-6-14-15-11-4-2-1-3-10(11)12/h1-4,6,9H,5,7-8H2,(H,17,18).
What are the key properties of 2-(1-cinnolin-4-ylazetidin-3-yl)acetic acid?
2-(1-cinnolin-4-ylazetidin-3-yl)acetic acid has a molecular weight of 243.27 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cinnolin-4-ylazetidin-3-yl)acetic acid is sourced from PubChem (CID 64618649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).