3-formyl-2-propan-2-ylbenzonitrile

C11H11NO — CID 13170202

IUPAC3-formyl-2-propan-2-ylbenzonitrile
SMILESCC(C)c1c(C#N)cccc1C=O
InChIInChI=1S/C11H11NO/c1-8(2)11-9(6-12)4-3-5-10(11)7-13/h3-5,7-8H,1-2H3
InChIKeyBOXXUJNVUCJTKA-UHFFFAOYSA-N
MW173.22 g/mol
LogP2.49
Rot. Bonds2

About 3-formyl-2-propan-2-ylbenzonitrile

3-formyl-2-propan-2-ylbenzonitrile (PubChem CID 13170202) has the molecular formula C11H11NO and a molecular weight of 173.22 g/mol. Its IUPAC name is 3-formyl-2-propan-2-ylbenzonitrile.

Molecular Properties

Compound Name3-formyl-2-propan-2-ylbenzonitrile
PubChem CID13170202
Molecular FormulaC11H11NO
Molecular Weight173.22 g/mol
Exact Mass173.08
IUPAC Name3-formyl-2-propan-2-ylbenzonitrile
SMILESCC(C)c1c(C#N)cccc1C=O
InChIInChI=1S/C11H11NO/c1-8(2)11-9(6-12)4-3-5-10(11)7-13/h3-5,7-8H,1-2H3
InChIKeyBOXXUJNVUCJTKA-UHFFFAOYSA-N
XLogP2.49
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.22
LogP ≤ 52.49
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

3-hydroxy-2-propan-2-ylbenzaldehyde
CID 22259582
2-cyano-6-formylbenzoic acid
CID 130839915
3-formyl-2-(2-methoxyethoxy)benzonitrile
CID 177016506
(2-cyano-6-propan-2-ylphenyl) methyl carbonate
CID 134168255
2-[(2-ethoxy-6-formylphenoxy)methyl]benzonitrile
CID 43366521
3-chloro-2-(1-fluoroethyl)benzonitrile
CID 117279674
(2-cyano-6-propan-2-ylphenyl) hypoiodite
CID 154930427
2-formyl-3-methoxybenzonitrile
CID 122401577
3-formyl-8-methyl-5-propan-2-ylazulene-1-carbonitrile
CID 15315859
2-[(E)-3-oxoprop-1-enyl]benzonitrile
CID 19823346
3-bromo-2-formylbenzonitrile
CID 119020859
2-bromo-3-propan-2-ylbenzonitrile
CID 131568645

Frequently Asked Questions

What is the IUPAC name of 3-formyl-2-propan-2-ylbenzonitrile?
The IUPAC name of 3-formyl-2-propan-2-ylbenzonitrile (CID 13170202) is 3-formyl-2-propan-2-ylbenzonitrile.
What is the SMILES notation for 3-formyl-2-propan-2-ylbenzonitrile?
The canonical SMILES for 3-formyl-2-propan-2-ylbenzonitrile is CC(C)c1c(C#N)cccc1C=O.
What is the InChIKey of 3-formyl-2-propan-2-ylbenzonitrile?
The InChIKey is BOXXUJNVUCJTKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO/c1-8(2)11-9(6-12)4-3-5-10(11)7-13/h3-5,7-8H,1-2H3.
What are the key properties of 3-formyl-2-propan-2-ylbenzonitrile?
3-formyl-2-propan-2-ylbenzonitrile has a molecular weight of 173.22 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-formyl-2-propan-2-ylbenzonitrile is sourced from PubChem (CID 13170202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).