2-(2-chloro-3-pyridinyl)acetic acid;2-(2-chloro-3-pyridinyl)acetonitrile

C14H11Cl2N3O2 — CID 159099022

IUPAC2-(2-chloro-3-pyridinyl)acetic acid;2-(2-chloro-3-pyridinyl)acetonitrile
SMILESN#CCc1cccnc1Cl.O=C(O)Cc1cccnc1Cl
InChIInChI=1S/C7H5ClN2.C7H6ClNO2/c8-7-6(3-4-9)2-1-5-10-7;8-7-5(4-6(10)11)2-1-3-9-7/h1-2,5H,3H2;1-3H,4H2,(H,10,11)
InChIKeyKDAQTRHKAKWUQO-UHFFFAOYSA-N
MW324.17 g/mol
LogP3.16
Rot. Bonds3

About 2-(2-chloro-3-pyridinyl)acetic acid;2-(2-chloro-3-pyridinyl)acetonitrile

2-(2-chloro-3-pyridinyl)acetic acid;2-(2-chloro-3-pyridinyl)acetonitrile (PubChem CID 159099022) has the molecular formula C14H11Cl2N3O2 and a molecular weight of 324.17 g/mol. Its IUPAC name is 2-(2-chloro-3-pyridinyl)acetic acid;2-(2-chloro-3-pyridinyl)acetonitrile.

Molecular Properties

Compound Name2-(2-chloro-3-pyridinyl)acetic acid;2-(2-chloro-3-pyridinyl)acetonitrile
PubChem CID159099022
Molecular FormulaC14H11Cl2N3O2
Molecular Weight324.17 g/mol
Exact Mass323.02
IUPAC Name2-(2-chloro-3-pyridinyl)acetic acid;2-(2-chloro-3-pyridinyl)acetonitrile
SMILESN#CCc1cccnc1Cl.O=C(O)Cc1cccnc1Cl
InChIInChI=1S/C7H5ClN2.C7H6ClNO2/c8-7-6(3-4-9)2-1-5-10-7;8-7-5(4-6(10)11)2-1-3-9-7/h1-2,5H,3H2;1-3H,4H2,(H,10,11)
InChIKeyKDAQTRHKAKWUQO-UHFFFAOYSA-N
XLogP3.16
TPSA86.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.17
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-3-pyridinyl)acetic acid;2-(2-chloro-3-pyridinyl)acetonitrile?
The IUPAC name of 2-(2-chloro-3-pyridinyl)acetic acid;2-(2-chloro-3-pyridinyl)acetonitrile (CID 159099022) is 2-(2-chloro-3-pyridinyl)acetic acid;2-(2-chloro-3-pyridinyl)acetonitrile.
What is the SMILES notation for 2-(2-chloro-3-pyridinyl)acetic acid;2-(2-chloro-3-pyridinyl)acetonitrile?
The canonical SMILES for 2-(2-chloro-3-pyridinyl)acetic acid;2-(2-chloro-3-pyridinyl)acetonitrile is N#CCc1cccnc1Cl.O=C(O)Cc1cccnc1Cl.
What is the InChIKey of 2-(2-chloro-3-pyridinyl)acetic acid;2-(2-chloro-3-pyridinyl)acetonitrile?
The InChIKey is KDAQTRHKAKWUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClN2.C7H6ClNO2/c8-7-6(3-4-9)2-1-5-10-7;8-7-5(4-6(10)11)2-1-3-9-7/h1-2,5H,3H2;1-3H,4H2,(H,10,11).
What are the key properties of 2-(2-chloro-3-pyridinyl)acetic acid;2-(2-chloro-3-pyridinyl)acetonitrile?
2-(2-chloro-3-pyridinyl)acetic acid;2-(2-chloro-3-pyridinyl)acetonitrile has a molecular weight of 324.17 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-3-pyridinyl)acetic acid;2-(2-chloro-3-pyridinyl)acetonitrile is sourced from PubChem (CID 159099022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).