6-[(2-amino-4-methylimidazol-1-yl)iminomethyl]isoindol-1-one

C13H11N5O — CID 168629695

IUPAC6-[(2-amino-4-methylimidazol-1-yl)iminomethyl]isoindol-1-one
SMILESCc1cn(N=Cc2ccc3c(c2)C(=O)N=C3)c(N)n1
InChIInChI=1S/C13H11N5O/c1-8-7-18(13(14)17-8)16-5-9-2-3-10-6-15-12(19)11(10)4-9/h2-7H,1H3,(H2,14,17)
InChIKeyZPIOBRGTOZDPPF-UHFFFAOYSA-N
MW253.27 g/mol
LogP1.23
Rot. Bonds2

About 6-[(2-amino-4-methylimidazol-1-yl)iminomethyl]isoindol-1-one

6-[(2-amino-4-methylimidazol-1-yl)iminomethyl]isoindol-1-one (PubChem CID 168629695) has the molecular formula C13H11N5O and a molecular weight of 253.27 g/mol. Its IUPAC name is 6-[(2-amino-4-methylimidazol-1-yl)iminomethyl]isoindol-1-one.

Molecular Properties

Compound Name6-[(2-amino-4-methylimidazol-1-yl)iminomethyl]isoindol-1-one
PubChem CID168629695
Molecular FormulaC13H11N5O
Molecular Weight253.27 g/mol
Exact Mass253.10
IUPAC Name6-[(2-amino-4-methylimidazol-1-yl)iminomethyl]isoindol-1-one
SMILESCc1cn(N=Cc2ccc3c(c2)C(=O)N=C3)c(N)n1
InChIInChI=1S/C13H11N5O/c1-8-7-18(13(14)17-8)16-5-9-2-3-10-6-15-12(19)11(10)4-9/h2-7H,1H3,(H2,14,17)
InChIKeyZPIOBRGTOZDPPF-UHFFFAOYSA-N
XLogP1.23
TPSA85.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(2-amino-4-methylimidazol-1-yl)iminomethyl]isoindol-1-one?
The IUPAC name of 6-[(2-amino-4-methylimidazol-1-yl)iminomethyl]isoindol-1-one (CID 168629695) is 6-[(2-amino-4-methylimidazol-1-yl)iminomethyl]isoindol-1-one.
What is the SMILES notation for 6-[(2-amino-4-methylimidazol-1-yl)iminomethyl]isoindol-1-one?
The canonical SMILES for 6-[(2-amino-4-methylimidazol-1-yl)iminomethyl]isoindol-1-one is Cc1cn(N=Cc2ccc3c(c2)C(=O)N=C3)c(N)n1.
What is the InChIKey of 6-[(2-amino-4-methylimidazol-1-yl)iminomethyl]isoindol-1-one?
The InChIKey is ZPIOBRGTOZDPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O/c1-8-7-18(13(14)17-8)16-5-9-2-3-10-6-15-12(19)11(10)4-9/h2-7H,1H3,(H2,14,17).
What are the key properties of 6-[(2-amino-4-methylimidazol-1-yl)iminomethyl]isoindol-1-one?
6-[(2-amino-4-methylimidazol-1-yl)iminomethyl]isoindol-1-one has a molecular weight of 253.27 g/mol, XLogP of 1.23, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-amino-4-methylimidazol-1-yl)iminomethyl]isoindol-1-one is sourced from PubChem (CID 168629695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).