2-[3-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]acetic acid

C10H13N5O2 — CID 168601741

IUPAC2-[3-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]acetic acid
SMILESNC(N)=N/C(N)=N/c1cccc(CC(=O)O)c1
InChIInChI=1S/C10H13N5O2/c11-9(12)15-10(13)14-7-3-1-2-6(4-7)5-8(16)17/h1-4H,5H2,(H,16,17)(H6,11,12,13,14,15)
InChIKeyQTPVDLWBKNZTSC-UHFFFAOYSA-N
MW235.25 g/mol
LogP-0.47
Rot. Bonds3

About 2-[3-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]acetic acid

2-[3-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]acetic acid (PubChem CID 168601741) has the molecular formula C10H13N5O2 and a molecular weight of 235.25 g/mol. Its IUPAC name is 2-[3-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]acetic acid
PubChem CID168601741
Molecular FormulaC10H13N5O2
Molecular Weight235.25 g/mol
Exact Mass235.11
IUPAC Name2-[3-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]acetic acid
SMILESNC(N)=N/C(N)=N/c1cccc(CC(=O)O)c1
InChIInChI=1S/C10H13N5O2/c11-9(12)15-10(13)14-7-3-1-2-6(4-7)5-8(16)17/h1-4H,5H2,(H,16,17)(H6,11,12,13,14,15)
InChIKeyQTPVDLWBKNZTSC-UHFFFAOYSA-N
XLogP-0.47
TPSA140.08 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.25
LogP ≤ 5-0.47
H-Bond Donors ≤ 54
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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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]acetic acid?
The IUPAC name of 2-[3-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]acetic acid (CID 168601741) is 2-[3-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]acetic acid?
The canonical SMILES for 2-[3-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]acetic acid is NC(N)=N/C(N)=N/c1cccc(CC(=O)O)c1.
What is the InChIKey of 2-[3-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]acetic acid?
The InChIKey is QTPVDLWBKNZTSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O2/c11-9(12)15-10(13)14-7-3-1-2-6(4-7)5-8(16)17/h1-4H,5H2,(H,16,17)(H6,11,12,13,14,15).
What are the key properties of 2-[3-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]acetic acid?
2-[3-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]acetic acid has a molecular weight of 235.25 g/mol, XLogP of -0.47, 3 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]acetic acid is sourced from PubChem (CID 168601741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).