3-(diaminomethylideneamino)-1-hydroxycyclobutane-1-carboxylic acid

C6H11N3O3 — CID 118492941

IUPAC3-(diaminomethylideneamino)-1-hydroxycyclobutane-1-carboxylic acid
SMILESNC(N)=NC1CC(O)(C(=O)O)C1
InChIInChI=1S/C6H11N3O3/c7-5(8)9-3-1-6(12,2-3)4(10)11/h3,12H,1-2H2,(H,10,11)(H4,7,8,9)
InChIKeyQUXSTRFABCULPC-UHFFFAOYSA-N
MW173.17 g/mol
LogP-1.76
Rot. Bonds2

About 3-(diaminomethylideneamino)-1-hydroxycyclobutane-1-carboxylic acid

3-(diaminomethylideneamino)-1-hydroxycyclobutane-1-carboxylic acid (PubChem CID 118492941) has the molecular formula C6H11N3O3 and a molecular weight of 173.17 g/mol. Its IUPAC name is 3-(diaminomethylideneamino)-1-hydroxycyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-(diaminomethylideneamino)-1-hydroxycyclobutane-1-carboxylic acid
PubChem CID118492941
Molecular FormulaC6H11N3O3
Molecular Weight173.17 g/mol
Exact Mass173.08
IUPAC Name3-(diaminomethylideneamino)-1-hydroxycyclobutane-1-carboxylic acid
SMILESNC(N)=NC1CC(O)(C(=O)O)C1
InChIInChI=1S/C6H11N3O3/c7-5(8)9-3-1-6(12,2-3)4(10)11/h3,12H,1-2H2,(H,10,11)(H4,7,8,9)
InChIKeyQUXSTRFABCULPC-UHFFFAOYSA-N
XLogP-1.76
TPSA121.93 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 5-1.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(diaminomethylideneamino)-1-hydroxycyclobutane-1-carboxylic acid?
The IUPAC name of 3-(diaminomethylideneamino)-1-hydroxycyclobutane-1-carboxylic acid (CID 118492941) is 3-(diaminomethylideneamino)-1-hydroxycyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-(diaminomethylideneamino)-1-hydroxycyclobutane-1-carboxylic acid?
The canonical SMILES for 3-(diaminomethylideneamino)-1-hydroxycyclobutane-1-carboxylic acid is NC(N)=NC1CC(O)(C(=O)O)C1.
What is the InChIKey of 3-(diaminomethylideneamino)-1-hydroxycyclobutane-1-carboxylic acid?
The InChIKey is QUXSTRFABCULPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3O3/c7-5(8)9-3-1-6(12,2-3)4(10)11/h3,12H,1-2H2,(H,10,11)(H4,7,8,9).
What are the key properties of 3-(diaminomethylideneamino)-1-hydroxycyclobutane-1-carboxylic acid?
3-(diaminomethylideneamino)-1-hydroxycyclobutane-1-carboxylic acid has a molecular weight of 173.17 g/mol, XLogP of -1.76, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diaminomethylideneamino)-1-hydroxycyclobutane-1-carboxylic acid is sourced from PubChem (CID 118492941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).