methyl 2-aminoacetate;propane-1,2-diimine

C6H13N3O2 — CID 145275469

IUPACmethyl 2-aminoacetate;propane-1,2-diimine
SMILESCOC(=O)CN.[H]/N=C/C(C)=N/[H]
InChIInChI=1S/C3H6N2.C3H7NO2/c1-3(5)2-4;1-6-3(5)2-4/h2,4-5H,1H3;2,4H2,1H3/b4-2+,5-3+;
InChIKeyXYNBNHPTECRGEH-BJMABRHOSA-N
MW159.19 g/mol
LogP-0.21
Rot. Bonds2

About methyl 2-aminoacetate;propane-1,2-diimine

methyl 2-aminoacetate;propane-1,2-diimine (PubChem CID 145275469) has the molecular formula C6H13N3O2 and a molecular weight of 159.19 g/mol. Its IUPAC name is methyl 2-aminoacetate;propane-1,2-diimine.

Molecular Properties

Compound Namemethyl 2-aminoacetate;propane-1,2-diimine
PubChem CID145275469
Molecular FormulaC6H13N3O2
Molecular Weight159.19 g/mol
Exact Mass159.10
IUPAC Namemethyl 2-aminoacetate;propane-1,2-diimine
SMILESCOC(=O)CN.[H]/N=C/C(C)=N/[H]
InChIInChI=1S/C3H6N2.C3H7NO2/c1-3(5)2-4;1-6-3(5)2-4/h2,4-5H,1H3;2,4H2,1H3/b4-2+,5-3+;
InChIKeyXYNBNHPTECRGEH-BJMABRHOSA-N
XLogP-0.21
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 5-0.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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(2-methoxy-2-oxoethyl) 2-aminoacetate
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ethyl 4-imino-3-oxobutanoate
CID 91505562
methyl 2-aminoacetate;methyl carbamodithioate
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(2S)-2-aminopropanoic acid;methyl 2-aminoacetate;hydrochloride
CID 175513971
methyl 4-[N-(1-aminoethylidene)carbamimidoyl]sulfanyl-3-oxobutanoate
CID 163676337
CID 172760784
CID 172760784
4-amino-5-methanimidoyl-7-methyloct-4-ene-2,6-dione
CID 173498344
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CID 87237560
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CID 174797660

Frequently Asked Questions

What is the IUPAC name of methyl 2-aminoacetate;propane-1,2-diimine?
The IUPAC name of methyl 2-aminoacetate;propane-1,2-diimine (CID 145275469) is methyl 2-aminoacetate;propane-1,2-diimine.
What is the SMILES notation for methyl 2-aminoacetate;propane-1,2-diimine?
The canonical SMILES for methyl 2-aminoacetate;propane-1,2-diimine is COC(=O)CN.[H]/N=C/C(C)=N/[H].
What is the InChIKey of methyl 2-aminoacetate;propane-1,2-diimine?
The InChIKey is XYNBNHPTECRGEH-BJMABRHOSA-N. The full InChI is InChI=1S/C3H6N2.C3H7NO2/c1-3(5)2-4;1-6-3(5)2-4/h2,4-5H,1H3;2,4H2,1H3/b4-2+,5-3+;.
What are the key properties of methyl 2-aminoacetate;propane-1,2-diimine?
methyl 2-aminoacetate;propane-1,2-diimine has a molecular weight of 159.19 g/mol, XLogP of -0.21, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-aminoacetate;propane-1,2-diimine is sourced from PubChem (CID 145275469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).