(4-carbamimidoyl-2-pyridinyl) 2-chloroacetate

C8H8ClN3O2 — CID 88937782

IUPAC(4-carbamimidoyl-2-pyridinyl) 2-chloroacetate
SMILES[H]/N=C(\N)c1ccnc(OC(=O)CCl)c1
InChIInChI=1S/C8H8ClN3O2/c9-4-7(13)14-6-3-5(8(10)11)1-2-12-6/h1-3H,4H2,(H3,10,11)
InChIKeyHRDYAABNNDEJRC-UHFFFAOYSA-N
MW213.62 g/mol
LogP0.51
Rot. Bonds3

About (4-carbamimidoyl-2-pyridinyl) 2-chloroacetate

(4-carbamimidoyl-2-pyridinyl) 2-chloroacetate (PubChem CID 88937782) has the molecular formula C8H8ClN3O2 and a molecular weight of 213.62 g/mol. Its IUPAC name is (4-carbamimidoyl-2-pyridinyl) 2-chloroacetate.

Molecular Properties

Compound Name(4-carbamimidoyl-2-pyridinyl) 2-chloroacetate
PubChem CID88937782
Molecular FormulaC8H8ClN3O2
Molecular Weight213.62 g/mol
Exact Mass213.03
IUPAC Name(4-carbamimidoyl-2-pyridinyl) 2-chloroacetate
SMILES[H]/N=C(\N)c1ccnc(OC(=O)CCl)c1
InChIInChI=1S/C8H8ClN3O2/c9-4-7(13)14-6-3-5(8(10)11)1-2-12-6/h1-3H,4H2,(H3,10,11)
InChIKeyHRDYAABNNDEJRC-UHFFFAOYSA-N
XLogP0.51
TPSA89.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.62
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(5-carbamimidoylpyrimidin-2-yl) 2-chloroacetate
CID 88937762
2-[(2-chlorophenyl)methoxy]pyridine-4-carboximidamide
CID 24709387
2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)pyridine-4-carboximidamide
CID 102722319
2-(furan-2-ylmethoxy)pyridine-4-carboximidamide
CID 24705015
2-[(5-chloro-3-pyridinyl)oxy]pyridine-4-carboximidamide
CID 64602153
2-(2,6-dimethylphenoxy)pyridine-4-carboximidamide
CID 24710757
2-(hydroxymethyl)pyridine-4-carboximidamide
CID 157277304
2-[4-(trifluoromethyl)phenoxy]pyridine-4-carboximidamide
CID 43150625
2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]pyridine-4-carboximidamide
CID 103174853
2-(1-ethylpyrazol-4-yl)oxypyridine-4-carboximidamide
CID 116801525
2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)pyridine-4-carboximidamide
CID 61398835
2-(2,5-dimethylpyrazol-3-yl)oxypyridine-4-carboximidamide
CID 81346153

Frequently Asked Questions

What is the IUPAC name of (4-carbamimidoyl-2-pyridinyl) 2-chloroacetate?
The IUPAC name of (4-carbamimidoyl-2-pyridinyl) 2-chloroacetate (CID 88937782) is (4-carbamimidoyl-2-pyridinyl) 2-chloroacetate.
What is the SMILES notation for (4-carbamimidoyl-2-pyridinyl) 2-chloroacetate?
The canonical SMILES for (4-carbamimidoyl-2-pyridinyl) 2-chloroacetate is [H]/N=C(\N)c1ccnc(OC(=O)CCl)c1.
What is the InChIKey of (4-carbamimidoyl-2-pyridinyl) 2-chloroacetate?
The InChIKey is HRDYAABNNDEJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClN3O2/c9-4-7(13)14-6-3-5(8(10)11)1-2-12-6/h1-3H,4H2,(H3,10,11).
What are the key properties of (4-carbamimidoyl-2-pyridinyl) 2-chloroacetate?
(4-carbamimidoyl-2-pyridinyl) 2-chloroacetate has a molecular weight of 213.62 g/mol, XLogP of 0.51, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carbamimidoyl-2-pyridinyl) 2-chloroacetate is sourced from PubChem (CID 88937782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).