3-(3-chloro-4-pyridinyl)-2,2-dimethylpropanal

C10H12ClNO — CID 130705947

IUPAC3-(3-chloro-4-pyridinyl)-2,2-dimethylpropanal
SMILESCC(C)(C=O)Cc1ccncc1Cl
InChIInChI=1S/C10H12ClNO/c1-10(2,7-13)5-8-3-4-12-6-9(8)11/h3-4,6-7H,5H2,1-2H3
InChIKeyHKJNEXTUHJOICP-UHFFFAOYSA-N
MW197.67 g/mol
LogP2.50
Rot. Bonds3

About 3-(3-chloro-4-pyridinyl)-2,2-dimethylpropanal

3-(3-chloro-4-pyridinyl)-2,2-dimethylpropanal (PubChem CID 130705947) has the molecular formula C10H12ClNO and a molecular weight of 197.67 g/mol. Its IUPAC name is 3-(3-chloro-4-pyridinyl)-2,2-dimethylpropanal.

Molecular Properties

Compound Name3-(3-chloro-4-pyridinyl)-2,2-dimethylpropanal
PubChem CID130705947
Molecular FormulaC10H12ClNO
Molecular Weight197.67 g/mol
Exact Mass197.06
IUPAC Name3-(3-chloro-4-pyridinyl)-2,2-dimethylpropanal
SMILESCC(C)(C=O)Cc1ccncc1Cl
InChIInChI=1S/C10H12ClNO/c1-10(2,7-13)5-8-3-4-12-6-9(8)11/h3-4,6-7H,5H2,1-2H3
InChIKeyHKJNEXTUHJOICP-UHFFFAOYSA-N
XLogP2.50
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.67
LogP ≤ 52.50
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

4-[1-(3-chloro-4-pyridinyl)-2-hydroxypropan-2-yl]phenol
CID 83075337
2-[(3-chloro-4-pyridinyl)methyl]-2-fluoro-3,3-dimethylbutan-1-amine
CID 112566520
4-[2-(bromomethyl)-2,3-dimethylbutyl]-3-chloropyridine
CID 83152349
4-(3-bromo-2-cyclopropyl-2-methylpropyl)-3-chloropyridine
CID 83151291
3-(3-chloro-4-pyridinyl)-2-cyclopropyl-2-methylpropan-1-amine
CID 83148617
(3-chloro-4-pyridinyl)methylcarbamic acid
CID 176952397
1-(3-chloro-4-pyridinyl)-3-(dimethylamino)-3-methylbutan-2-one
CID 79047726
1-(3-chloro-4-pyridinyl)-2-cyclohexylpropan-2-ol
CID 114794962
1-(3-chloro-4-pyridinyl)-3-(2-fluorophenyl)-2-methylpropan-2-amine
CID 114833502
4-(tert-butylamino)-1-(3-chloro-4-pyridinyl)-2-methylbutan-2-ol
CID 66002261
3-(3,4-dichlorophenyl)-2,2-dimethylpropanal
CID 14181025
4-[2,2-bis(chloromethyl)-4-methylpentyl]-3-chloropyridine
CID 79448044

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-pyridinyl)-2,2-dimethylpropanal?
The IUPAC name of 3-(3-chloro-4-pyridinyl)-2,2-dimethylpropanal (CID 130705947) is 3-(3-chloro-4-pyridinyl)-2,2-dimethylpropanal.
What is the SMILES notation for 3-(3-chloro-4-pyridinyl)-2,2-dimethylpropanal?
The canonical SMILES for 3-(3-chloro-4-pyridinyl)-2,2-dimethylpropanal is CC(C)(C=O)Cc1ccncc1Cl.
What is the InChIKey of 3-(3-chloro-4-pyridinyl)-2,2-dimethylpropanal?
The InChIKey is HKJNEXTUHJOICP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO/c1-10(2,7-13)5-8-3-4-12-6-9(8)11/h3-4,6-7H,5H2,1-2H3.
What are the key properties of 3-(3-chloro-4-pyridinyl)-2,2-dimethylpropanal?
3-(3-chloro-4-pyridinyl)-2,2-dimethylpropanal has a molecular weight of 197.67 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-pyridinyl)-2,2-dimethylpropanal is sourced from PubChem (CID 130705947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).