N-methyl-N-(3-methyl-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d]imidazole-2-carboximidoyl)formamide

C9H15N5O — CID 144979330

IUPACN-methyl-N-(3-methyl-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d]imidazole-2-carboximidoyl)formamide
SMILES[H]/N=C(/C1=NC2CNCC2N1C)N(C)C=O
InChIInChI=1S/C9H15N5O/c1-13(5-15)8(10)9-12-6-3-11-4-7(6)14(9)2/h5-7,10-11H,3-4H2,1-2H3/b10-8-
InChIKeyPGBJNIDTQQMJIH-NTMALXAHSA-N
MW209.25 g/mol
LogP-1.26
Rot. Bonds2

About N-methyl-N-(3-methyl-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d]imidazole-2-carboximidoyl)formamide

N-methyl-N-(3-methyl-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d]imidazole-2-carboximidoyl)formamide (PubChem CID 144979330) has the molecular formula C9H15N5O and a molecular weight of 209.25 g/mol. Its IUPAC name is N-methyl-N-(3-methyl-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d]imidazole-2-carboximidoyl)formamide.

Molecular Properties

Compound NameN-methyl-N-(3-methyl-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d]imidazole-2-carboximidoyl)formamide
PubChem CID144979330
Molecular FormulaC9H15N5O
Molecular Weight209.25 g/mol
Exact Mass209.13
IUPAC NameN-methyl-N-(3-methyl-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d]imidazole-2-carboximidoyl)formamide
SMILES[H]/N=C(/C1=NC2CNCC2N1C)N(C)C=O
InChIInChI=1S/C9H15N5O/c1-13(5-15)8(10)9-12-6-3-11-4-7(6)14(9)2/h5-7,10-11H,3-4H2,1-2H3/b10-8-
InChIKeyPGBJNIDTQQMJIH-NTMALXAHSA-N
XLogP-1.26
TPSA71.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.25
LogP ≤ 5-1.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 N-methyl-N-(3-methyl-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d]imidazole-2-carboximidoyl)formamide?
The IUPAC name of N-methyl-N-(3-methyl-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d]imidazole-2-carboximidoyl)formamide (CID 144979330) is N-methyl-N-(3-methyl-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d]imidazole-2-carboximidoyl)formamide.
What is the SMILES notation for N-methyl-N-(3-methyl-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d]imidazole-2-carboximidoyl)formamide?
The canonical SMILES for N-methyl-N-(3-methyl-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d]imidazole-2-carboximidoyl)formamide is [H]/N=C(/C1=NC2CNCC2N1C)N(C)C=O.
What is the InChIKey of N-methyl-N-(3-methyl-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d]imidazole-2-carboximidoyl)formamide?
The InChIKey is PGBJNIDTQQMJIH-NTMALXAHSA-N. The full InChI is InChI=1S/C9H15N5O/c1-13(5-15)8(10)9-12-6-3-11-4-7(6)14(9)2/h5-7,10-11H,3-4H2,1-2H3/b10-8-.
What are the key properties of N-methyl-N-(3-methyl-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d]imidazole-2-carboximidoyl)formamide?
N-methyl-N-(3-methyl-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d]imidazole-2-carboximidoyl)formamide has a molecular weight of 209.25 g/mol, XLogP of -1.26, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(3-methyl-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d]imidazole-2-carboximidoyl)formamide is sourced from PubChem (CID 144979330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).