(2E)-3-(diaminomethylideneamino)-2-hydroxyiminopropanoic acid

C4H8N4O3 — CID 118493104

IUPAC(2E)-3-(diaminomethylideneamino)-2-hydroxyiminopropanoic acid
SMILESNC(N)=NC/C(=N\O)C(=O)O
InChIInChI=1S/C4H8N4O3/c5-4(6)7-1-2(8-11)3(9)10/h11H,1H2,(H,9,10)(H4,5,6,7)/b8-2+
InChIKeyKNFNKZPZYHAVMO-KRXBUXKQSA-N
MW160.13 g/mol
LogP-1.83
Rot. Bonds3

About (2E)-3-(diaminomethylideneamino)-2-hydroxyiminopropanoic acid

(2E)-3-(diaminomethylideneamino)-2-hydroxyiminopropanoic acid (PubChem CID 118493104) has the molecular formula C4H8N4O3 and a molecular weight of 160.13 g/mol. Its IUPAC name is (2E)-3-(diaminomethylideneamino)-2-hydroxyiminopropanoic acid.

Molecular Properties

Compound Name(2E)-3-(diaminomethylideneamino)-2-hydroxyiminopropanoic acid
PubChem CID118493104
Molecular FormulaC4H8N4O3
Molecular Weight160.13 g/mol
Exact Mass160.06
IUPAC Name(2E)-3-(diaminomethylideneamino)-2-hydroxyiminopropanoic acid
SMILESNC(N)=NC/C(=N\O)C(=O)O
InChIInChI=1S/C4H8N4O3/c5-4(6)7-1-2(8-11)3(9)10/h11H,1H2,(H,9,10)(H4,5,6,7)/b8-2+
InChIKeyKNFNKZPZYHAVMO-KRXBUXKQSA-N
XLogP-1.83
TPSA134.29 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.13
LogP ≤ 5-1.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

azane;2-(diaminomethylideneamino)acetic acid
CID 174297206
2-(diaminomethylideneamino)acetic acid;hydrate
CID 141191811
hydroxymethyl 2-(diaminomethylideneamino)acetate
CID 174312197
(2Z,4R)-5-amino-4-hydroxy-2-hydroxyiminopentanoic acid
CID 15030767
(4R)-5-amino-4-hydroxy-2-hydroxyiminopentanoic acid
CID 57348575
2,4-bis(hydroxyimino)pentanoic acid
CID 87969203
2-(diaminomethylideneamino)acetic acid;1,4-xylene
CID 174978507
2-hydroxyiminohexanoic acid
CID 6399040
2-hydroxyiminoheptanoic acid
CID 134822061
CID 156592344
CID 156592344
2-[2-(diaminomethylideneamino)acetyl]oxypropanoic acid
CID 175207726
oxalic acid;2-tetradecylguanidine
CID 88685065

Frequently Asked Questions

What is the IUPAC name of (2E)-3-(diaminomethylideneamino)-2-hydroxyiminopropanoic acid?
The IUPAC name of (2E)-3-(diaminomethylideneamino)-2-hydroxyiminopropanoic acid (CID 118493104) is (2E)-3-(diaminomethylideneamino)-2-hydroxyiminopropanoic acid.
What is the SMILES notation for (2E)-3-(diaminomethylideneamino)-2-hydroxyiminopropanoic acid?
The canonical SMILES for (2E)-3-(diaminomethylideneamino)-2-hydroxyiminopropanoic acid is NC(N)=NC/C(=N\O)C(=O)O.
What is the InChIKey of (2E)-3-(diaminomethylideneamino)-2-hydroxyiminopropanoic acid?
The InChIKey is KNFNKZPZYHAVMO-KRXBUXKQSA-N. The full InChI is InChI=1S/C4H8N4O3/c5-4(6)7-1-2(8-11)3(9)10/h11H,1H2,(H,9,10)(H4,5,6,7)/b8-2+.
What are the key properties of (2E)-3-(diaminomethylideneamino)-2-hydroxyiminopropanoic acid?
(2E)-3-(diaminomethylideneamino)-2-hydroxyiminopropanoic acid has a molecular weight of 160.13 g/mol, XLogP of -1.83, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-(diaminomethylideneamino)-2-hydroxyiminopropanoic acid is sourced from PubChem (CID 118493104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).