2-methanimidoyl-3,4,5,6-tetramethylbenzaldehyde

C12H15NO — CID 22447751

IUPAC2-methanimidoyl-3,4,5,6-tetramethylbenzaldehyde
SMILES[H]/N=C/c1c(C)c(C)c(C)c(C)c1C=O
InChIInChI=1S/C12H15NO/c1-7-8(2)10(4)12(6-14)11(5-13)9(7)3/h5-6,13H,1-4H3/b13-5+
InChIKeyYLKBIAWHQGRWAB-WLRTZDKTSA-N
MW189.26 g/mol
LogP2.73
Rot. Bonds2

About 2-methanimidoyl-3,4,5,6-tetramethylbenzaldehyde

2-methanimidoyl-3,4,5,6-tetramethylbenzaldehyde (PubChem CID 22447751) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is 2-methanimidoyl-3,4,5,6-tetramethylbenzaldehyde.

Molecular Properties

Compound Name2-methanimidoyl-3,4,5,6-tetramethylbenzaldehyde
PubChem CID22447751
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name2-methanimidoyl-3,4,5,6-tetramethylbenzaldehyde
SMILES[H]/N=C/c1c(C)c(C)c(C)c(C)c1C=O
InChIInChI=1S/C12H15NO/c1-7-8(2)10(4)12(6-14)11(5-13)9(7)3/h5-6,13H,1-4H3/b13-5+
InChIKeyYLKBIAWHQGRWAB-WLRTZDKTSA-N
XLogP2.73
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methanimidoyl-3,4,5,6-tetramethylbenzaldehyde?
The IUPAC name of 2-methanimidoyl-3,4,5,6-tetramethylbenzaldehyde (CID 22447751) is 2-methanimidoyl-3,4,5,6-tetramethylbenzaldehyde.
What is the SMILES notation for 2-methanimidoyl-3,4,5,6-tetramethylbenzaldehyde?
The canonical SMILES for 2-methanimidoyl-3,4,5,6-tetramethylbenzaldehyde is [H]/N=C/c1c(C)c(C)c(C)c(C)c1C=O.
What is the InChIKey of 2-methanimidoyl-3,4,5,6-tetramethylbenzaldehyde?
The InChIKey is YLKBIAWHQGRWAB-WLRTZDKTSA-N. The full InChI is InChI=1S/C12H15NO/c1-7-8(2)10(4)12(6-14)11(5-13)9(7)3/h5-6,13H,1-4H3/b13-5+.
What are the key properties of 2-methanimidoyl-3,4,5,6-tetramethylbenzaldehyde?
2-methanimidoyl-3,4,5,6-tetramethylbenzaldehyde has a molecular weight of 189.26 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methanimidoyl-3,4,5,6-tetramethylbenzaldehyde is sourced from PubChem (CID 22447751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).