2-formyl-3,4-dimethylbenzonitrile

C10H9NO — CID 89039539

IUPAC2-formyl-3,4-dimethylbenzonitrile
SMILESCc1ccc(C#N)c(C=O)c1C
InChIInChI=1S/C10H9NO/c1-7-3-4-9(5-11)10(6-12)8(7)2/h3-4,6H,1-2H3
InChIKeyNOYFYOWLSMWNOX-UHFFFAOYSA-N
MW159.19 g/mol
LogP1.99
Rot. Bonds1

About 2-formyl-3,4-dimethylbenzonitrile

2-formyl-3,4-dimethylbenzonitrile (PubChem CID 89039539) has the molecular formula C10H9NO and a molecular weight of 159.19 g/mol. Its IUPAC name is 2-formyl-3,4-dimethylbenzonitrile.

Molecular Properties

Compound Name2-formyl-3,4-dimethylbenzonitrile
PubChem CID89039539
Molecular FormulaC10H9NO
Molecular Weight159.19 g/mol
Exact Mass159.07
IUPAC Name2-formyl-3,4-dimethylbenzonitrile
SMILESCc1ccc(C#N)c(C=O)c1C
InChIInChI=1S/C10H9NO/c1-7-3-4-9(5-11)10(6-12)8(7)2/h3-4,6H,1-2H3
InChIKeyNOYFYOWLSMWNOX-UHFFFAOYSA-N
XLogP1.99
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-cyano-2-formyl-3-methylbenzoate
CID 131263068
2-(4-cyano-2-formyl-3-methylphenyl)acetic acid
CID 118816571
2-formyl-3,4-dihydroxybenzonitrile
CID 175123640
3-fluoro-2-(4-formylphenyl)-4-methylbenzonitrile
CID 121004994
methyl 4-cyano-2-formyl-3-methylbenzoate
CID 131268945
4-(2-bromoacetyl)-3-formyl-2-methylbenzonitrile
CID 171017471
3,4-diformyl-2-methoxybenzonitrile
CID 171028234
2-formyl-3-methoxybenzonitrile
CID 122401577
3-bromo-2-formylbenzonitrile
CID 119020859
2-(bromomethyl)-3,4-dimethylbenzonitrile
CID 171013334
3-hydroxy-2-methoxy-4-methylbenzonitrile
CID 117276163
2,3-diformyl-5-methylbenzonitrile
CID 170996170

Frequently Asked Questions

What is the IUPAC name of 2-formyl-3,4-dimethylbenzonitrile?
The IUPAC name of 2-formyl-3,4-dimethylbenzonitrile (CID 89039539) is 2-formyl-3,4-dimethylbenzonitrile.
What is the SMILES notation for 2-formyl-3,4-dimethylbenzonitrile?
The canonical SMILES for 2-formyl-3,4-dimethylbenzonitrile is Cc1ccc(C#N)c(C=O)c1C.
What is the InChIKey of 2-formyl-3,4-dimethylbenzonitrile?
The InChIKey is NOYFYOWLSMWNOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO/c1-7-3-4-9(5-11)10(6-12)8(7)2/h3-4,6H,1-2H3.
What are the key properties of 2-formyl-3,4-dimethylbenzonitrile?
2-formyl-3,4-dimethylbenzonitrile has a molecular weight of 159.19 g/mol, XLogP of 1.99, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formyl-3,4-dimethylbenzonitrile is sourced from PubChem (CID 89039539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).