methyl 3-[(1,2-diamino-2-iminoethylidene)amino]propanoate

C6H12N4O2 — CID 10610339

IUPACmethyl 3-[(1,2-diamino-2-iminoethylidene)amino]propanoate
SMILES[H]/N=C(N)/C(N)=N/CCC(=O)OC
InChIInChI=1S/C6H12N4O2/c1-12-4(11)2-3-10-6(9)5(7)8/h2-3H2,1H3,(H3,7,8)(H2,9,10)
InChIKeyPKLKZMNKRYUEEU-UHFFFAOYSA-N
MW172.19 g/mol
LogP-1.16
Rot. Bonds3

About methyl 3-[(1,2-diamino-2-iminoethylidene)amino]propanoate

methyl 3-[(1,2-diamino-2-iminoethylidene)amino]propanoate (PubChem CID 10610339) has the molecular formula C6H12N4O2 and a molecular weight of 172.19 g/mol. Its IUPAC name is methyl 3-[(1,2-diamino-2-iminoethylidene)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(1,2-diamino-2-iminoethylidene)amino]propanoate
PubChem CID10610339
Molecular FormulaC6H12N4O2
Molecular Weight172.19 g/mol
Exact Mass172.10
IUPAC Namemethyl 3-[(1,2-diamino-2-iminoethylidene)amino]propanoate
SMILES[H]/N=C(N)/C(N)=N/CCC(=O)OC
InChIInChI=1S/C6H12N4O2/c1-12-4(11)2-3-10-6(9)5(7)8/h2-3H2,1H3,(H3,7,8)(H2,9,10)
InChIKeyPKLKZMNKRYUEEU-UHFFFAOYSA-N
XLogP-1.16
TPSA114.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.19
LogP ≤ 5-1.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1,2-diamino-2-iminoethylidene)amino]propanoate?
The IUPAC name of methyl 3-[(1,2-diamino-2-iminoethylidene)amino]propanoate (CID 10610339) is methyl 3-[(1,2-diamino-2-iminoethylidene)amino]propanoate.
What is the SMILES notation for methyl 3-[(1,2-diamino-2-iminoethylidene)amino]propanoate?
The canonical SMILES for methyl 3-[(1,2-diamino-2-iminoethylidene)amino]propanoate is [H]/N=C(N)/C(N)=N/CCC(=O)OC.
What is the InChIKey of methyl 3-[(1,2-diamino-2-iminoethylidene)amino]propanoate?
The InChIKey is PKLKZMNKRYUEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N4O2/c1-12-4(11)2-3-10-6(9)5(7)8/h2-3H2,1H3,(H3,7,8)(H2,9,10).
What are the key properties of methyl 3-[(1,2-diamino-2-iminoethylidene)amino]propanoate?
methyl 3-[(1,2-diamino-2-iminoethylidene)amino]propanoate has a molecular weight of 172.19 g/mol, XLogP of -1.16, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1,2-diamino-2-iminoethylidene)amino]propanoate is sourced from PubChem (CID 10610339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).