ethyl 3-amino-3-imino-2-methanimidoylpropanoate

C6H11N3O2 — CID 123284994

IUPACethyl 3-amino-3-imino-2-methanimidoylpropanoate
SMILES[H]/N=C(\N)C(/C=N/[H])C(=O)OCC
InChIInChI=1S/C6H11N3O2/c1-2-11-6(10)4(3-7)5(8)9/h3-4,7H,2H2,1H3,(H3,8,9)/b7-3+
InChIKeyPBVKPMFBXHUNBN-XVNBXDOJSA-N
MW157.17 g/mol
LogP-0.25
Rot. Bonds4

About ethyl 3-amino-3-imino-2-methanimidoylpropanoate

ethyl 3-amino-3-imino-2-methanimidoylpropanoate (PubChem CID 123284994) has the molecular formula C6H11N3O2 and a molecular weight of 157.17 g/mol. Its IUPAC name is ethyl 3-amino-3-imino-2-methanimidoylpropanoate.

Molecular Properties

Compound Nameethyl 3-amino-3-imino-2-methanimidoylpropanoate
PubChem CID123284994
Molecular FormulaC6H11N3O2
Molecular Weight157.17 g/mol
Exact Mass157.09
IUPAC Nameethyl 3-amino-3-imino-2-methanimidoylpropanoate
SMILES[H]/N=C(\N)C(/C=N/[H])C(=O)OCC
InChIInChI=1S/C6H11N3O2/c1-2-11-6(10)4(3-7)5(8)9/h3-4,7H,2H2,1H3,(H3,8,9)/b7-3+
InChIKeyPBVKPMFBXHUNBN-XVNBXDOJSA-N
XLogP-0.25
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 5-0.25
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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Related Compounds

Carbamimidoyl-acetic acid ethyl ester
CID 4599837
Ethyl 2-carbamimidoylacetate hydrochloride
CID 15555354
(2-Fluoro-2-methylpropyl) 3-amino-3-iminopropanoate
CID 142577927
Amidinoacetic acid n-propyl ester
CID 12391078
Propyl amidinoacetate hydrochloride
CID 12391079
Ethyl 3-amino-3-imino-2-methylpropanoate
CID 53956508
Butyl 3-amino-3-iminopropanoate
CID 54129222
Methyl 2-carbamimidoyl-3-ethoxy-3-iminopropanoate
CID 123516193
Ethyl 3-amino-3-imino-2-(methyliminomethyl)propanoate
CID 123631312
Methyl 3-(ethylideneamino)-3-iminopropanoate
CID 171805140
Methyl 3-amino-3-imino-2-methylpropanoate
CID 172861141
(1-Amino-3-ethoxy-3-oxopropylidene)azanium
CID 6346813

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-3-imino-2-methanimidoylpropanoate?
The IUPAC name of ethyl 3-amino-3-imino-2-methanimidoylpropanoate (CID 123284994) is ethyl 3-amino-3-imino-2-methanimidoylpropanoate.
What is the SMILES notation for ethyl 3-amino-3-imino-2-methanimidoylpropanoate?
The canonical SMILES for ethyl 3-amino-3-imino-2-methanimidoylpropanoate is [H]/N=C(\N)C(/C=N/[H])C(=O)OCC.
What is the InChIKey of ethyl 3-amino-3-imino-2-methanimidoylpropanoate?
The InChIKey is PBVKPMFBXHUNBN-XVNBXDOJSA-N. The full InChI is InChI=1S/C6H11N3O2/c1-2-11-6(10)4(3-7)5(8)9/h3-4,7H,2H2,1H3,(H3,8,9)/b7-3+.
What are the key properties of ethyl 3-amino-3-imino-2-methanimidoylpropanoate?
ethyl 3-amino-3-imino-2-methanimidoylpropanoate has a molecular weight of 157.17 g/mol, XLogP of -0.25, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-3-imino-2-methanimidoylpropanoate is sourced from PubChem (CID 123284994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).