(2E)-2-(diaminomethylidenehydrazinylidene)-3-phenylpropanoic acid

C10H12N4O2 — CID 10822787

IUPAC(2E)-2-(diaminomethylidenehydrazinylidene)-3-phenylpropanoic acid
SMILESNC(N)=N/N=C(\Cc1ccccc1)C(=O)O
InChIInChI=1S/C10H12N4O2/c11-10(12)14-13-8(9(15)16)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,15,16)(H4,11,12,14)/b13-8+
InChIKeyQNXWVXHXOLLARH-MDWZMJQESA-N
MW220.23 g/mol
LogP-0.06
Rot. Bonds4

About (2E)-2-(diaminomethylidenehydrazinylidene)-3-phenylpropanoic acid

(2E)-2-(diaminomethylidenehydrazinylidene)-3-phenylpropanoic acid (PubChem CID 10822787) has the molecular formula C10H12N4O2 and a molecular weight of 220.23 g/mol. Its IUPAC name is (2E)-2-(diaminomethylidenehydrazinylidene)-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2E)-2-(diaminomethylidenehydrazinylidene)-3-phenylpropanoic acid
PubChem CID10822787
Molecular FormulaC10H12N4O2
Molecular Weight220.23 g/mol
Exact Mass220.10
IUPAC Name(2E)-2-(diaminomethylidenehydrazinylidene)-3-phenylpropanoic acid
SMILESNC(N)=N/N=C(\Cc1ccccc1)C(=O)O
InChIInChI=1S/C10H12N4O2/c11-10(12)14-13-8(9(15)16)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,15,16)(H4,11,12,14)/b13-8+
InChIKeyQNXWVXHXOLLARH-MDWZMJQESA-N
XLogP-0.06
TPSA114.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 5-0.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_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 (2E)-2-(diaminomethylidenehydrazinylidene)-3-phenylpropanoic acid?
The IUPAC name of (2E)-2-(diaminomethylidenehydrazinylidene)-3-phenylpropanoic acid (CID 10822787) is (2E)-2-(diaminomethylidenehydrazinylidene)-3-phenylpropanoic acid.
What is the SMILES notation for (2E)-2-(diaminomethylidenehydrazinylidene)-3-phenylpropanoic acid?
The canonical SMILES for (2E)-2-(diaminomethylidenehydrazinylidene)-3-phenylpropanoic acid is NC(N)=N/N=C(\Cc1ccccc1)C(=O)O.
What is the InChIKey of (2E)-2-(diaminomethylidenehydrazinylidene)-3-phenylpropanoic acid?
The InChIKey is QNXWVXHXOLLARH-MDWZMJQESA-N. The full InChI is InChI=1S/C10H12N4O2/c11-10(12)14-13-8(9(15)16)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,15,16)(H4,11,12,14)/b13-8+.
What are the key properties of (2E)-2-(diaminomethylidenehydrazinylidene)-3-phenylpropanoic acid?
(2E)-2-(diaminomethylidenehydrazinylidene)-3-phenylpropanoic acid has a molecular weight of 220.23 g/mol, XLogP of -0.06, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(diaminomethylidenehydrazinylidene)-3-phenylpropanoic acid is sourced from PubChem (CID 10822787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).