2-isocyano-2-pyridin-4-ylacetic acid

C8H6N2O2 — CID 123805387

IUPAC2-isocyano-2-pyridin-4-ylacetic acid
SMILES[C-]#[N+]C(C(=O)O)c1ccncc1
InChIInChI=1S/C8H6N2O2/c1-9-7(8(11)12)6-2-4-10-5-3-6/h2-5,7H,(H,11,12)
InChIKeyUQMLMRXDEPIIMH-UHFFFAOYSA-N
MW162.15 g/mol
LogP1.13
Rot. Bonds2

About 2-isocyano-2-pyridin-4-ylacetic acid

2-isocyano-2-pyridin-4-ylacetic acid (PubChem CID 123805387) has the molecular formula C8H6N2O2 and a molecular weight of 162.15 g/mol. Its IUPAC name is 2-isocyano-2-pyridin-4-ylacetic acid.

Molecular Properties

Compound Name2-isocyano-2-pyridin-4-ylacetic acid
PubChem CID123805387
Molecular FormulaC8H6N2O2
Molecular Weight162.15 g/mol
Exact Mass162.04
IUPAC Name2-isocyano-2-pyridin-4-ylacetic acid
SMILES[C-]#[N+]C(C(=O)O)c1ccncc1
InChIInChI=1S/C8H6N2O2/c1-9-7(8(11)12)6-2-4-10-5-3-6/h2-5,7H,(H,11,12)
InChIKeyUQMLMRXDEPIIMH-UHFFFAOYSA-N
XLogP1.13
TPSA54.55 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.15
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-isocyano-2-pyridin-4-ylacetic acid?
The IUPAC name of 2-isocyano-2-pyridin-4-ylacetic acid (CID 123805387) is 2-isocyano-2-pyridin-4-ylacetic acid.
What is the SMILES notation for 2-isocyano-2-pyridin-4-ylacetic acid?
The canonical SMILES for 2-isocyano-2-pyridin-4-ylacetic acid is [C-]#[N+]C(C(=O)O)c1ccncc1.
What is the InChIKey of 2-isocyano-2-pyridin-4-ylacetic acid?
The InChIKey is UQMLMRXDEPIIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O2/c1-9-7(8(11)12)6-2-4-10-5-3-6/h2-5,7H,(H,11,12).
What are the key properties of 2-isocyano-2-pyridin-4-ylacetic acid?
2-isocyano-2-pyridin-4-ylacetic acid has a molecular weight of 162.15 g/mol, XLogP of 1.13, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyano-2-pyridin-4-ylacetic acid is sourced from PubChem (CID 123805387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).