2-methyl-1-(1,2,3,6-tetrahydropyridin-5-yl)propan-1-one;molecular hydrogen

C9H17NO — CID 142482430

IUPAC2-methyl-1-(1,2,3,6-tetrahydropyridin-5-yl)propan-1-one;molecular hydrogen
SMILESCC(C)C(=O)C1=CCCNC1.[H][H]
InChIInChI=1S/C9H15NO.H2/c1-7(2)9(11)8-4-3-5-10-6-8;/h4,7,10H,3,5-6H2,1-2H3;1H
InChIKeyNJTQLANHVRWTKY-UHFFFAOYSA-N
MW155.24 g/mol
LogP1.38
Rot. Bonds2

About 2-methyl-1-(1,2,3,6-tetrahydropyridin-5-yl)propan-1-one;molecular hydrogen

2-methyl-1-(1,2,3,6-tetrahydropyridin-5-yl)propan-1-one;molecular hydrogen (PubChem CID 142482430) has the molecular formula C9H17NO and a molecular weight of 155.24 g/mol. Its IUPAC name is 2-methyl-1-(1,2,3,6-tetrahydropyridin-5-yl)propan-1-one;molecular hydrogen.

Molecular Properties

Compound Name2-methyl-1-(1,2,3,6-tetrahydropyridin-5-yl)propan-1-one;molecular hydrogen
PubChem CID142482430
Molecular FormulaC9H17NO
Molecular Weight155.24 g/mol
Exact Mass155.13
IUPAC Name2-methyl-1-(1,2,3,6-tetrahydropyridin-5-yl)propan-1-one;molecular hydrogen
SMILESCC(C)C(=O)C1=CCCNC1.[H][H]
InChIInChI=1S/C9H15NO.H2/c1-7(2)9(11)8-4-3-5-10-6-8;/h4,7,10H,3,5-6H2,1-2H3;1H
InChIKeyNJTQLANHVRWTKY-UHFFFAOYSA-N
XLogP1.38
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.24
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(E)-6-(methylamino)-3-(2-methylpropyl)hex-3-en-2-one
CID 58143624
3-(4-Fluoro-2-methylhepta-3,5-dienylidene)piperidin-4-one
CID 123695996
(2Z,5Z,9Z)-1,11-difluoro-5,8-dimethyl-6-(methylaminomethyl)undeca-2,5,9-trien-4-one
CID 167084268
3-Methyl-6-cyclohexylamino-2-hexen-4-one
CID 129810109
7,9-Dimethyl-1-azaspiro[4.5]deca-6,9-dien-8-one
CID 139125618
(Z)-6-(methylamino)-3-(2-methylpropyl)hex-3-en-2-one
CID 122196636
2-(Ethylaminomethyl)-4,4-dimethylcyclohex-2-en-1-one
CID 18320231
2-(Ethylaminomethyl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one
CID 18320432
1-(1,2,3,6-Tetrahydropyridin-5-yl)propan-1-one
CID 21284371
1-(1,2,3,6-Tetrahydropyridin-4-yl)ethan-1-one
CID 21284374
2-(Butylaminomethyl)cyclohex-2-en-1-one
CID 21391819
1-(1,2,3,6-Tetrahydropyridin-5-yl)butan-1-one;hydrochloride
CID 21757450

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(1,2,3,6-tetrahydropyridin-5-yl)propan-1-one;molecular hydrogen?
The IUPAC name of 2-methyl-1-(1,2,3,6-tetrahydropyridin-5-yl)propan-1-one;molecular hydrogen (CID 142482430) is 2-methyl-1-(1,2,3,6-tetrahydropyridin-5-yl)propan-1-one;molecular hydrogen.
What is the SMILES notation for 2-methyl-1-(1,2,3,6-tetrahydropyridin-5-yl)propan-1-one;molecular hydrogen?
The canonical SMILES for 2-methyl-1-(1,2,3,6-tetrahydropyridin-5-yl)propan-1-one;molecular hydrogen is CC(C)C(=O)C1=CCCNC1.[H][H].
What is the InChIKey of 2-methyl-1-(1,2,3,6-tetrahydropyridin-5-yl)propan-1-one;molecular hydrogen?
The InChIKey is NJTQLANHVRWTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO.H2/c1-7(2)9(11)8-4-3-5-10-6-8;/h4,7,10H,3,5-6H2,1-2H3;1H.
What are the key properties of 2-methyl-1-(1,2,3,6-tetrahydropyridin-5-yl)propan-1-one;molecular hydrogen?
2-methyl-1-(1,2,3,6-tetrahydropyridin-5-yl)propan-1-one;molecular hydrogen has a molecular weight of 155.24 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(1,2,3,6-tetrahydropyridin-5-yl)propan-1-one;molecular hydrogen is sourced from PubChem (CID 142482430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).