[[amino-(3-methylimidazol-4-yl)methylidene]amino] 2,2-dimethylpropanoate

C10H16N4O2 — CID 75022298

IUPAC[[amino-(3-methylimidazol-4-yl)methylidene]amino] 2,2-dimethylpropanoate
SMILESCn1cncc1C(N)=NOC(=O)C(C)(C)C
InChIInChI=1S/C10H16N4O2/c1-10(2,3)9(15)16-13-8(11)7-5-12-6-14(7)4/h5-6H,1-4H3,(H2,11,13)
InChIKeyWPOZNXOPVCRGEG-UHFFFAOYSA-N
MW224.26 g/mol
LogP0.63
Rot. Bonds2

About [[amino-(3-methylimidazol-4-yl)methylidene]amino] 2,2-dimethylpropanoate

[[amino-(3-methylimidazol-4-yl)methylidene]amino] 2,2-dimethylpropanoate (PubChem CID 75022298) has the molecular formula C10H16N4O2 and a molecular weight of 224.26 g/mol. Its IUPAC name is [[amino-(3-methylimidazol-4-yl)methylidene]amino] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[[amino-(3-methylimidazol-4-yl)methylidene]amino] 2,2-dimethylpropanoate
PubChem CID75022298
Molecular FormulaC10H16N4O2
Molecular Weight224.26 g/mol
Exact Mass224.13
IUPAC Name[[amino-(3-methylimidazol-4-yl)methylidene]amino] 2,2-dimethylpropanoate
SMILESCn1cncc1C(N)=NOC(=O)C(C)(C)C
InChIInChI=1S/C10H16N4O2/c1-10(2,3)9(15)16-13-8(11)7-5-12-6-14(7)4/h5-6H,1-4H3,(H2,11,13)
InChIKeyWPOZNXOPVCRGEG-UHFFFAOYSA-N
XLogP0.63
TPSA82.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 [[amino-(3-methylimidazol-4-yl)methylidene]amino] 2,2-dimethylpropanoate?
The IUPAC name of [[amino-(3-methylimidazol-4-yl)methylidene]amino] 2,2-dimethylpropanoate (CID 75022298) is [[amino-(3-methylimidazol-4-yl)methylidene]amino] 2,2-dimethylpropanoate.
What is the SMILES notation for [[amino-(3-methylimidazol-4-yl)methylidene]amino] 2,2-dimethylpropanoate?
The canonical SMILES for [[amino-(3-methylimidazol-4-yl)methylidene]amino] 2,2-dimethylpropanoate is Cn1cncc1C(N)=NOC(=O)C(C)(C)C.
What is the InChIKey of [[amino-(3-methylimidazol-4-yl)methylidene]amino] 2,2-dimethylpropanoate?
The InChIKey is WPOZNXOPVCRGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O2/c1-10(2,3)9(15)16-13-8(11)7-5-12-6-14(7)4/h5-6H,1-4H3,(H2,11,13).
What are the key properties of [[amino-(3-methylimidazol-4-yl)methylidene]amino] 2,2-dimethylpropanoate?
[[amino-(3-methylimidazol-4-yl)methylidene]amino] 2,2-dimethylpropanoate has a molecular weight of 224.26 g/mol, XLogP of 0.63, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-(3-methylimidazol-4-yl)methylidene]amino] 2,2-dimethylpropanoate is sourced from PubChem (CID 75022298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).