(diaminomethylideneamino) 2-acetyloxy-2-(diaminomethylideneamino)acetate

C6H12N6O4 — CID 57319934

IUPAC(diaminomethylideneamino) 2-acetyloxy-2-(diaminomethylideneamino)acetate
SMILESCC(=O)OC(N=C(N)N)C(=O)ON=C(N)N
InChIInChI=1S/C6H12N6O4/c1-2(13)15-3(11-5(7)8)4(14)16-12-6(9)10/h3H,1H3,(H4,7,8,11)(H4,9,10,12)
InChIKeyJVPSKXCDBHASDQ-UHFFFAOYSA-N
MW232.20 g/mol
LogP-3.12
Rot. Bonds4

About (diaminomethylideneamino) 2-acetyloxy-2-(diaminomethylideneamino)acetate

(diaminomethylideneamino) 2-acetyloxy-2-(diaminomethylideneamino)acetate (PubChem CID 57319934) has the molecular formula C6H12N6O4 and a molecular weight of 232.20 g/mol. Its IUPAC name is (diaminomethylideneamino) 2-acetyloxy-2-(diaminomethylideneamino)acetate.

Molecular Properties

Compound Name(diaminomethylideneamino) 2-acetyloxy-2-(diaminomethylideneamino)acetate
PubChem CID57319934
Molecular FormulaC6H12N6O4
Molecular Weight232.20 g/mol
Exact Mass232.09
IUPAC Name(diaminomethylideneamino) 2-acetyloxy-2-(diaminomethylideneamino)acetate
SMILESCC(=O)OC(N=C(N)N)C(=O)ON=C(N)N
InChIInChI=1S/C6H12N6O4/c1-2(13)15-3(11-5(7)8)4(14)16-12-6(9)10/h3H,1H3,(H4,7,8,11)(H4,9,10,12)
InChIKeyJVPSKXCDBHASDQ-UHFFFAOYSA-N
XLogP-3.12
TPSA181.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.20
LogP ≤ 5-3.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (diaminomethylideneamino) 2-acetyloxy-2-(diaminomethylideneamino)acetate?
The IUPAC name of (diaminomethylideneamino) 2-acetyloxy-2-(diaminomethylideneamino)acetate (CID 57319934) is (diaminomethylideneamino) 2-acetyloxy-2-(diaminomethylideneamino)acetate.
What is the SMILES notation for (diaminomethylideneamino) 2-acetyloxy-2-(diaminomethylideneamino)acetate?
The canonical SMILES for (diaminomethylideneamino) 2-acetyloxy-2-(diaminomethylideneamino)acetate is CC(=O)OC(N=C(N)N)C(=O)ON=C(N)N.
What is the InChIKey of (diaminomethylideneamino) 2-acetyloxy-2-(diaminomethylideneamino)acetate?
The InChIKey is JVPSKXCDBHASDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N6O4/c1-2(13)15-3(11-5(7)8)4(14)16-12-6(9)10/h3H,1H3,(H4,7,8,11)(H4,9,10,12).
What are the key properties of (diaminomethylideneamino) 2-acetyloxy-2-(diaminomethylideneamino)acetate?
(diaminomethylideneamino) 2-acetyloxy-2-(diaminomethylideneamino)acetate has a molecular weight of 232.20 g/mol, XLogP of -3.12, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (diaminomethylideneamino) 2-acetyloxy-2-(diaminomethylideneamino)acetate is sourced from PubChem (CID 57319934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).