2-(diaminomethylideneamino)acetic acid;hydrate

C3H9N3O3 — CID 141191811

IUPAC2-(diaminomethylideneamino)acetic acid;hydrate
SMILESNC(N)=NCC(=O)O.O
InChIInChI=1S/C3H7N3O2.H2O/c4-3(5)6-1-2(7)8;/h1H2,(H,7,8)(H4,4,5,6);1H2
InChIKeyVSAIOPVIVXABFR-UHFFFAOYSA-N
MW135.12 g/mol
LogP-2.48
Rot. Bonds2

About 2-(diaminomethylideneamino)acetic acid;hydrate

2-(diaminomethylideneamino)acetic acid;hydrate (PubChem CID 141191811) has the molecular formula C3H9N3O3 and a molecular weight of 135.12 g/mol. Its IUPAC name is 2-(diaminomethylideneamino)acetic acid;hydrate.

Molecular Properties

Compound Name2-(diaminomethylideneamino)acetic acid;hydrate
PubChem CID141191811
Molecular FormulaC3H9N3O3
Molecular Weight135.12 g/mol
Exact Mass135.06
IUPAC Name2-(diaminomethylideneamino)acetic acid;hydrate
SMILESNC(N)=NCC(=O)O.O
InChIInChI=1S/C3H7N3O2.H2O/c4-3(5)6-1-2(7)8;/h1H2,(H,7,8)(H4,4,5,6);1H2
InChIKeyVSAIOPVIVXABFR-UHFFFAOYSA-N
XLogP-2.48
TPSA133.20 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.12
LogP ≤ 5-2.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

azane;2-(diaminomethylideneamino)acetic acid
CID 174297206
2-(diaminomethylideneamino)acetic acid;1,4-xylene
CID 174978507
2-amino-4-methylsulfanylbutanoic acid;2-(diaminomethylideneamino)acetic acid
CID 25151356
(2E)-3-(diaminomethylideneamino)-2-hydroxyiminopropanoic acid
CID 118493104
hydroxymethyl 2-(diaminomethylideneamino)acetate
CID 174312197
sodium;2-(diaminomethylideneamino)acetic acid;hydride;16-methylheptadecanal
CID 174828578
2-[[amino(propylamino)methylidene]amino]acetic acid
CID 87703719
2-[2-(diaminomethylideneamino)acetyl]oxypropanoic acid
CID 175207726
(2R)-2-[2-(diaminomethylideneamino)ethylamino]-3-sulfanylpropanoic acid
CID 87452951
(2Z)-2-[3-(diaminomethylideneamino)propylidene]butanedioic acid
CID 25110755
6-(diaminomethylideneamino)hexanoic acid;methyl 2-(diaminomethylideneamino)acetate
CID 87620190
2-(3-hydroxyiminobutan-2-ylideneamino)acetic acid
CID 135472003

Frequently Asked Questions

What is the IUPAC name of 2-(diaminomethylideneamino)acetic acid;hydrate?
The IUPAC name of 2-(diaminomethylideneamino)acetic acid;hydrate (CID 141191811) is 2-(diaminomethylideneamino)acetic acid;hydrate.
What is the SMILES notation for 2-(diaminomethylideneamino)acetic acid;hydrate?
The canonical SMILES for 2-(diaminomethylideneamino)acetic acid;hydrate is NC(N)=NCC(=O)O.O.
What is the InChIKey of 2-(diaminomethylideneamino)acetic acid;hydrate?
The InChIKey is VSAIOPVIVXABFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7N3O2.H2O/c4-3(5)6-1-2(7)8;/h1H2,(H,7,8)(H4,4,5,6);1H2.
What are the key properties of 2-(diaminomethylideneamino)acetic acid;hydrate?
2-(diaminomethylideneamino)acetic acid;hydrate has a molecular weight of 135.12 g/mol, XLogP of -2.48, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diaminomethylideneamino)acetic acid;hydrate is sourced from PubChem (CID 141191811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).