hydroxymethyl 2-(diaminomethylideneamino)acetate

C4H9N3O3 — CID 174312197

IUPAChydroxymethyl 2-(diaminomethylideneamino)acetate
SMILESNC(N)=NCC(=O)OCO
InChIInChI=1S/C4H9N3O3/c5-4(6)7-1-3(9)10-2-8/h8H,1-2H2,(H4,5,6,7)
InChIKeyPHHCOCBVNJUBCQ-UHFFFAOYSA-N
MW147.13 g/mol
LogP-2.25
Rot. Bonds3

About hydroxymethyl 2-(diaminomethylideneamino)acetate

hydroxymethyl 2-(diaminomethylideneamino)acetate (PubChem CID 174312197) has the molecular formula C4H9N3O3 and a molecular weight of 147.13 g/mol. Its IUPAC name is hydroxymethyl 2-(diaminomethylideneamino)acetate.

Molecular Properties

Compound Namehydroxymethyl 2-(diaminomethylideneamino)acetate
PubChem CID174312197
Molecular FormulaC4H9N3O3
Molecular Weight147.13 g/mol
Exact Mass147.06
IUPAC Namehydroxymethyl 2-(diaminomethylideneamino)acetate
SMILESNC(N)=NCC(=O)OCO
InChIInChI=1S/C4H9N3O3/c5-4(6)7-1-3(9)10-2-8/h8H,1-2H2,(H4,5,6,7)
InChIKeyPHHCOCBVNJUBCQ-UHFFFAOYSA-N
XLogP-2.25
TPSA110.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.13
LogP ≤ 5-2.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethoxycarbonyl 2-(diaminomethylideneamino)acetate
CID 174637837
sodium;hydride;sulfamoyl 2-(diaminomethylideneamino)acetate
CID 174544553
2-[2-(diaminomethylideneamino)acetyl]oxypropanoic acid
CID 175207726
azane;2-(diaminomethylideneamino)acetic acid
CID 174297206
2-(diaminomethylideneamino)acetic acid;hydrate
CID 141191811
(4-hydroxyphenyl) 2-(diaminomethylideneamino)acetate
CID 174247627
ethyl 2-(1-aminoethylideneamino)acetate
CID 82651381
bis(hydroxymethyl) pentanedioate
CID 56975769
bis(hydroxymethyl) hexanedioate
CID 22892542
2-(hydroxymethyl)guanidine;phosphoric acid
CID 127256429
(4-methylsulfonylphenyl)sulfonyl 2-(diaminomethylideneamino)acetate
CID 57252440
cyclohexa-1,5-dien-1-yl 2-(diaminomethylideneamino)acetate
CID 174379121

Frequently Asked Questions

What is the IUPAC name of hydroxymethyl 2-(diaminomethylideneamino)acetate?
The IUPAC name of hydroxymethyl 2-(diaminomethylideneamino)acetate (CID 174312197) is hydroxymethyl 2-(diaminomethylideneamino)acetate.
What is the SMILES notation for hydroxymethyl 2-(diaminomethylideneamino)acetate?
The canonical SMILES for hydroxymethyl 2-(diaminomethylideneamino)acetate is NC(N)=NCC(=O)OCO.
What is the InChIKey of hydroxymethyl 2-(diaminomethylideneamino)acetate?
The InChIKey is PHHCOCBVNJUBCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9N3O3/c5-4(6)7-1-3(9)10-2-8/h8H,1-2H2,(H4,5,6,7).
What are the key properties of hydroxymethyl 2-(diaminomethylideneamino)acetate?
hydroxymethyl 2-(diaminomethylideneamino)acetate has a molecular weight of 147.13 g/mol, XLogP of -2.25, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxymethyl 2-(diaminomethylideneamino)acetate is sourced from PubChem (CID 174312197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).