2-[4-[[amino-(diaminomethylideneamino)methylidene]amino]-1,3-dioxoisoindol-2-yl]acetic acid

C12H12N6O4 — CID 168602060

IUPAC2-[4-[[amino-(diaminomethylideneamino)methylidene]amino]-1,3-dioxoisoindol-2-yl]acetic acid
SMILESNC(N)=N/C(N)=N/c1cccc2c1C(=O)N(CC(=O)O)C2=O
InChIInChI=1S/C12H12N6O4/c13-11(14)17-12(15)16-6-3-1-2-5-8(6)10(22)18(9(5)21)4-7(19)20/h1-3H,4H2,(H,19,20)(H6,13,14,15,16,17)
InChIKeyGUUULXQLMCRJQM-UHFFFAOYSA-N
MW304.27 g/mol
LogP-1.41
Rot. Bonds3

About 2-[4-[[amino-(diaminomethylideneamino)methylidene]amino]-1,3-dioxoisoindol-2-yl]acetic acid

2-[4-[[amino-(diaminomethylideneamino)methylidene]amino]-1,3-dioxoisoindol-2-yl]acetic acid (PubChem CID 168602060) has the molecular formula C12H12N6O4 and a molecular weight of 304.27 g/mol. Its IUPAC name is 2-[4-[[amino-(diaminomethylideneamino)methylidene]amino]-1,3-dioxoisoindol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[amino-(diaminomethylideneamino)methylidene]amino]-1,3-dioxoisoindol-2-yl]acetic acid
PubChem CID168602060
Molecular FormulaC12H12N6O4
Molecular Weight304.27 g/mol
Exact Mass304.09
IUPAC Name2-[4-[[amino-(diaminomethylideneamino)methylidene]amino]-1,3-dioxoisoindol-2-yl]acetic acid
SMILESNC(N)=N/C(N)=N/c1cccc2c1C(=O)N(CC(=O)O)C2=O
InChIInChI=1S/C12H12N6O4/c13-11(14)17-12(15)16-6-3-1-2-5-8(6)10(22)18(9(5)21)4-7(19)20/h1-3H,4H2,(H,19,20)(H6,13,14,15,16,17)
InChIKeyGUUULXQLMCRJQM-UHFFFAOYSA-N
XLogP-1.41
TPSA177.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 5-1.41
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': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[amino-(diaminomethylideneamino)methylidene]amino]-1,3-dioxoisoindol-2-yl]acetic acid?
The IUPAC name of 2-[4-[[amino-(diaminomethylideneamino)methylidene]amino]-1,3-dioxoisoindol-2-yl]acetic acid (CID 168602060) is 2-[4-[[amino-(diaminomethylideneamino)methylidene]amino]-1,3-dioxoisoindol-2-yl]acetic acid.
What is the SMILES notation for 2-[4-[[amino-(diaminomethylideneamino)methylidene]amino]-1,3-dioxoisoindol-2-yl]acetic acid?
The canonical SMILES for 2-[4-[[amino-(diaminomethylideneamino)methylidene]amino]-1,3-dioxoisoindol-2-yl]acetic acid is NC(N)=N/C(N)=N/c1cccc2c1C(=O)N(CC(=O)O)C2=O.
What is the InChIKey of 2-[4-[[amino-(diaminomethylideneamino)methylidene]amino]-1,3-dioxoisoindol-2-yl]acetic acid?
The InChIKey is GUUULXQLMCRJQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6O4/c13-11(14)17-12(15)16-6-3-1-2-5-8(6)10(22)18(9(5)21)4-7(19)20/h1-3H,4H2,(H,19,20)(H6,13,14,15,16,17).
What are the key properties of 2-[4-[[amino-(diaminomethylideneamino)methylidene]amino]-1,3-dioxoisoindol-2-yl]acetic acid?
2-[4-[[amino-(diaminomethylideneamino)methylidene]amino]-1,3-dioxoisoindol-2-yl]acetic acid has a molecular weight of 304.27 g/mol, XLogP of -1.41, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[amino-(diaminomethylideneamino)methylidene]amino]-1,3-dioxoisoindol-2-yl]acetic acid is sourced from PubChem (CID 168602060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).