3-methyl-2-[(1-methylpyrrolidin-2-ylidene)amino]benzonitrile;oxalic acid

C15H17N3O4 — CID 44784161

IUPAC3-methyl-2-[(1-methylpyrrolidin-2-ylidene)amino]benzonitrile;oxalic acid
SMILESCc1cccc(C#N)c1/N=C1\CCCN1C.O=C(O)C(=O)O
InChIInChI=1S/C13H15N3.C2H2O4/c1-10-5-3-6-11(9-14)13(10)15-12-7-4-8-16(12)2;3-1(4)2(5)6/h3,5-6H,4,7-8H2,1-2H3;(H,3,4)(H,5,6)/b15-12+;
InChIKeyHCSKTGFSSNDGGE-JRUHLWALSA-N
MW303.32 g/mol
LogP1.78
Rot. Bonds1

About 3-methyl-2-[(1-methylpyrrolidin-2-ylidene)amino]benzonitrile;oxalic acid

3-methyl-2-[(1-methylpyrrolidin-2-ylidene)amino]benzonitrile;oxalic acid (PubChem CID 44784161) has the molecular formula C15H17N3O4 and a molecular weight of 303.32 g/mol. Its IUPAC name is 3-methyl-2-[(1-methylpyrrolidin-2-ylidene)amino]benzonitrile;oxalic acid.

Molecular Properties

Compound Name3-methyl-2-[(1-methylpyrrolidin-2-ylidene)amino]benzonitrile;oxalic acid
PubChem CID44784161
Molecular FormulaC15H17N3O4
Molecular Weight303.32 g/mol
Exact Mass303.12
IUPAC Name3-methyl-2-[(1-methylpyrrolidin-2-ylidene)amino]benzonitrile;oxalic acid
SMILESCc1cccc(C#N)c1/N=C1\CCCN1C.O=C(O)C(=O)O
InChIInChI=1S/C13H15N3.C2H2O4/c1-10-5-3-6-11(9-14)13(10)15-12-7-4-8-16(12)2;3-1(4)2(5)6/h3,5-6H,4,7-8H2,1-2H3;(H,3,4)(H,5,6)/b15-12+;
InChIKeyHCSKTGFSSNDGGE-JRUHLWALSA-N
XLogP1.78
TPSA113.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(1-methylpyrrolidin-2-ylidene)amino]benzonitrile;oxalic acid?
The IUPAC name of 3-methyl-2-[(1-methylpyrrolidin-2-ylidene)amino]benzonitrile;oxalic acid (CID 44784161) is 3-methyl-2-[(1-methylpyrrolidin-2-ylidene)amino]benzonitrile;oxalic acid.
What is the SMILES notation for 3-methyl-2-[(1-methylpyrrolidin-2-ylidene)amino]benzonitrile;oxalic acid?
The canonical SMILES for 3-methyl-2-[(1-methylpyrrolidin-2-ylidene)amino]benzonitrile;oxalic acid is Cc1cccc(C#N)c1/N=C1\CCCN1C.O=C(O)C(=O)O.
What is the InChIKey of 3-methyl-2-[(1-methylpyrrolidin-2-ylidene)amino]benzonitrile;oxalic acid?
The InChIKey is HCSKTGFSSNDGGE-JRUHLWALSA-N. The full InChI is InChI=1S/C13H15N3.C2H2O4/c1-10-5-3-6-11(9-14)13(10)15-12-7-4-8-16(12)2;3-1(4)2(5)6/h3,5-6H,4,7-8H2,1-2H3;(H,3,4)(H,5,6)/b15-12+;.
What are the key properties of 3-methyl-2-[(1-methylpyrrolidin-2-ylidene)amino]benzonitrile;oxalic acid?
3-methyl-2-[(1-methylpyrrolidin-2-ylidene)amino]benzonitrile;oxalic acid has a molecular weight of 303.32 g/mol, XLogP of 1.78, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(1-methylpyrrolidin-2-ylidene)amino]benzonitrile;oxalic acid is sourced from PubChem (CID 44784161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).