4-(5-isocyano-1,2-dimethylpyrrol-3-yl)benzaldehyde

C14H12N2O — CID 135008222

IUPAC4-(5-isocyano-1,2-dimethylpyrrol-3-yl)benzaldehyde
SMILES[C-]#[N+]c1cc(-c2ccc(C=O)cc2)c(C)n1C
InChIInChI=1S/C14H12N2O/c1-10-13(8-14(15-2)16(10)3)12-6-4-11(9-17)5-7-12/h4-9H,1,3H3
InChIKeyWVEHVRJPNFYZBV-UHFFFAOYSA-N
MW224.26 g/mol
LogP3.36
Rot. Bonds2

About 4-(5-isocyano-1,2-dimethylpyrrol-3-yl)benzaldehyde

4-(5-isocyano-1,2-dimethylpyrrol-3-yl)benzaldehyde (PubChem CID 135008222) has the molecular formula C14H12N2O and a molecular weight of 224.26 g/mol. Its IUPAC name is 4-(5-isocyano-1,2-dimethylpyrrol-3-yl)benzaldehyde.

Molecular Properties

Compound Name4-(5-isocyano-1,2-dimethylpyrrol-3-yl)benzaldehyde
PubChem CID135008222
Molecular FormulaC14H12N2O
Molecular Weight224.26 g/mol
Exact Mass224.09
IUPAC Name4-(5-isocyano-1,2-dimethylpyrrol-3-yl)benzaldehyde
SMILES[C-]#[N+]c1cc(-c2ccc(C=O)cc2)c(C)n1C
InChIInChI=1S/C14H12N2O/c1-10-13(8-14(15-2)16(10)3)12-6-4-11(9-17)5-7-12/h4-9H,1,3H3
InChIKeyWVEHVRJPNFYZBV-UHFFFAOYSA-N
XLogP3.36
TPSA26.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(4-formylphenyl)-2,3,4-trimethylbenzaldehyde
CID 175324399
3-fluoro-5-(4-formylphenyl)-4-methylbenzaldehyde
CID 135294106
4-[4-(4-formylphenyl)-2,3,5,6-tetramethylphenyl]benzaldehyde
CID 11462006
4-(2,3-dimethylphenyl)benzaldehyde
CID 53426139
4-(1-ethyl-5-methylpyrazol-4-yl)benzaldehyde
CID 66099115
4-(3,5-dibromo-4-methylphenyl)benzaldehyde
CID 164893108
3-methyl-4-(4-methylphenyl)benzaldehyde
CID 81447593
4-(3-chloro-1-methyl-6-oxopyridazin-4-yl)benzaldehyde
CID 86704932
4-[2-(4-formylphenyl)-3-methylimidazol-4-yl]benzaldehyde
CID 134848891
4-[2,4-dibromo-5-(4-formylphenyl)phenyl]benzaldehyde
CID 89059488
sodium;hydride;4-methylbenzaldehyde
CID 173013137
4-[2,3-diamino-4-(4-formylphenyl)phenyl]benzaldehyde
CID 155775839

Frequently Asked Questions

What is the IUPAC name of 4-(5-isocyano-1,2-dimethylpyrrol-3-yl)benzaldehyde?
The IUPAC name of 4-(5-isocyano-1,2-dimethylpyrrol-3-yl)benzaldehyde (CID 135008222) is 4-(5-isocyano-1,2-dimethylpyrrol-3-yl)benzaldehyde.
What is the SMILES notation for 4-(5-isocyano-1,2-dimethylpyrrol-3-yl)benzaldehyde?
The canonical SMILES for 4-(5-isocyano-1,2-dimethylpyrrol-3-yl)benzaldehyde is [C-]#[N+]c1cc(-c2ccc(C=O)cc2)c(C)n1C.
What is the InChIKey of 4-(5-isocyano-1,2-dimethylpyrrol-3-yl)benzaldehyde?
The InChIKey is WVEHVRJPNFYZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O/c1-10-13(8-14(15-2)16(10)3)12-6-4-11(9-17)5-7-12/h4-9H,1,3H3.
What are the key properties of 4-(5-isocyano-1,2-dimethylpyrrol-3-yl)benzaldehyde?
4-(5-isocyano-1,2-dimethylpyrrol-3-yl)benzaldehyde has a molecular weight of 224.26 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-isocyano-1,2-dimethylpyrrol-3-yl)benzaldehyde is sourced from PubChem (CID 135008222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).