ethyl 6-amino-2-imino-4,5-dihydro-3H-pyridine-3-carboxylate

C8H13N3O2 — CID 91095139

IUPACethyl 6-amino-2-imino-4,5-dihydro-3H-pyridine-3-carboxylate
SMILES[H]/N=C1\N=C(N)CCC1C(=O)OCC
InChIInChI=1S/C8H13N3O2/c1-2-13-8(12)5-3-4-6(9)11-7(5)10/h5H,2-4H2,1H3,(H3,9,10,11)
InChIKeyZMHMDLHDDVUJPV-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.29
Rot. Bonds2

About ethyl 6-amino-2-imino-4,5-dihydro-3H-pyridine-3-carboxylate

ethyl 6-amino-2-imino-4,5-dihydro-3H-pyridine-3-carboxylate (PubChem CID 91095139) has the molecular formula C8H13N3O2 and a molecular weight of 183.21 g/mol. Its IUPAC name is ethyl 6-amino-2-imino-4,5-dihydro-3H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-2-imino-4,5-dihydro-3H-pyridine-3-carboxylate
PubChem CID91095139
Molecular FormulaC8H13N3O2
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC Nameethyl 6-amino-2-imino-4,5-dihydro-3H-pyridine-3-carboxylate
SMILES[H]/N=C1\N=C(N)CCC1C(=O)OCC
InChIInChI=1S/C8H13N3O2/c1-2-13-8(12)5-3-4-6(9)11-7(5)10/h5H,2-4H2,1H3,(H3,9,10,11)
InChIKeyZMHMDLHDDVUJPV-UHFFFAOYSA-N
XLogP0.29
TPSA88.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-2-imino-4,5-dihydro-3H-pyridine-3-carboxylate?
The IUPAC name of ethyl 6-amino-2-imino-4,5-dihydro-3H-pyridine-3-carboxylate (CID 91095139) is ethyl 6-amino-2-imino-4,5-dihydro-3H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-2-imino-4,5-dihydro-3H-pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-amino-2-imino-4,5-dihydro-3H-pyridine-3-carboxylate is [H]/N=C1\N=C(N)CCC1C(=O)OCC.
What is the InChIKey of ethyl 6-amino-2-imino-4,5-dihydro-3H-pyridine-3-carboxylate?
The InChIKey is ZMHMDLHDDVUJPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2/c1-2-13-8(12)5-3-4-6(9)11-7(5)10/h5H,2-4H2,1H3,(H3,9,10,11).
What are the key properties of ethyl 6-amino-2-imino-4,5-dihydro-3H-pyridine-3-carboxylate?
ethyl 6-amino-2-imino-4,5-dihydro-3H-pyridine-3-carboxylate has a molecular weight of 183.21 g/mol, XLogP of 0.29, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-2-imino-4,5-dihydro-3H-pyridine-3-carboxylate is sourced from PubChem (CID 91095139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).