4-butan-2-yl-1-ethylpyrrolidin-2-one;2-chloro-4-methylbenzonitrile;1,4-dichloro-2-ethylbenzene

C26H33Cl3N2O — CID 143629428

IUPAC4-butan-2-yl-1-ethylpyrrolidin-2-one;2-chloro-4-methylbenzonitrile;1,4-dichloro-2-ethylbenzene
SMILESCCC(C)C1CC(=O)N(CC)C1.CCc1cc(Cl)ccc1Cl.Cc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C10H19NO.C8H8Cl2.C8H6ClN/c1-4-8(3)9-6-10(12)11(5-2)7-9;1-2-6-5-7(9)3-4-8(6)10;1-6-2-3-7(5-10)8(9)4-6/h8-9H,4-7H2,1-3H3;3-5H,2H2,1H3;2-4H,1H3
InChIKeyYQOKTBOHUUZASD-UHFFFAOYSA-N
MW495.92 g/mol
LogP7.98
Rot. Bonds4

About 4-butan-2-yl-1-ethylpyrrolidin-2-one;2-chloro-4-methylbenzonitrile;1,4-dichloro-2-ethylbenzene

4-butan-2-yl-1-ethylpyrrolidin-2-one;2-chloro-4-methylbenzonitrile;1,4-dichloro-2-ethylbenzene (PubChem CID 143629428) has the molecular formula C26H33Cl3N2O and a molecular weight of 495.92 g/mol. Its IUPAC name is 4-butan-2-yl-1-ethylpyrrolidin-2-one;2-chloro-4-methylbenzonitrile;1,4-dichloro-2-ethylbenzene.

Molecular Properties

Compound Name4-butan-2-yl-1-ethylpyrrolidin-2-one;2-chloro-4-methylbenzonitrile;1,4-dichloro-2-ethylbenzene
PubChem CID143629428
Molecular FormulaC26H33Cl3N2O
Molecular Weight495.92 g/mol
Exact Mass494.17
IUPAC Name4-butan-2-yl-1-ethylpyrrolidin-2-one;2-chloro-4-methylbenzonitrile;1,4-dichloro-2-ethylbenzene
SMILESCCC(C)C1CC(=O)N(CC)C1.CCc1cc(Cl)ccc1Cl.Cc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C10H19NO.C8H8Cl2.C8H6ClN/c1-4-8(3)9-6-10(12)11(5-2)7-9;1-2-6-5-7(9)3-4-8(6)10;1-6-2-3-7(5-10)8(9)4-6/h8-9H,4-7H2,1-3H3;3-5H,2H2,1H3;2-4H,1H3
InChIKeyYQOKTBOHUUZASD-UHFFFAOYSA-N
XLogP7.98
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.92
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-butan-2-yl-1-ethylpyrrolidin-2-one;1-chloro-3-ethyl-2-fluorobenzene;2-chloro-4-methylbenzonitrile
CID 143629437
4-butan-2-yl-1-methylpyrrolidin-2-one;2-chloro-4-methylbenzonitrile;1-ethyl-2,4,5-trifluorobenzene
CID 143629429
4-butan-2-yl-1-(2-methoxyethyl)pyrrolidin-2-one;2-chloro-4-methylbenzonitrile;1-ethyl-2-fluorobenzene
CID 143629318
4-butan-2-yl-1-pentan-3-ylpyrrolidin-2-one;2-chloro-4-methylbenzonitrile;1-ethyl-2-methylbenzene
CID 143629419
2-chloro-4-methylbenzonitrile;1,4-dichloro-2-ethylbenzene;3,5-difluorobenzaldehyde;(3S)-1,3-dimethylpyrrolidine
CID 143704139
3-butan-2-yl-1-methylpyrrolidine;2-chloro-4-methylbenzonitrile;2,2-dimethylpropanal;2-ethyl-4-fluoro-1-methylbenzene
CID 143704594
2-chloro-4-[[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]-[(2,3,5-trifluorophenyl)methyl]amino]benzonitrile
CID 59516185
2-chloro-4-methylbenzonitrile;cyclohexanecarbaldehyde;1-ethyl-2-methylbenzene;1-methyl-3-propan-2-ylpyrrolidine
CID 143704319
2-chloro-4-methylbenzonitrile;ethane;3-methyloctane
CID 143704166
1-ethyl-4-propan-2-ylpyrrolidin-2-one
CID 122470396
2-chloro-4-methylbenzonitrile;1,3-dimethylpyrrolidine;1-ethyl-2-fluorobenzene
CID 143480728
1-[(4-chlorophenyl)methyl]-4-propan-2-ylpyrrolidin-2-one
CID 23588935

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yl-1-ethylpyrrolidin-2-one;2-chloro-4-methylbenzonitrile;1,4-dichloro-2-ethylbenzene?
The IUPAC name of 4-butan-2-yl-1-ethylpyrrolidin-2-one;2-chloro-4-methylbenzonitrile;1,4-dichloro-2-ethylbenzene (CID 143629428) is 4-butan-2-yl-1-ethylpyrrolidin-2-one;2-chloro-4-methylbenzonitrile;1,4-dichloro-2-ethylbenzene.
What is the SMILES notation for 4-butan-2-yl-1-ethylpyrrolidin-2-one;2-chloro-4-methylbenzonitrile;1,4-dichloro-2-ethylbenzene?
The canonical SMILES for 4-butan-2-yl-1-ethylpyrrolidin-2-one;2-chloro-4-methylbenzonitrile;1,4-dichloro-2-ethylbenzene is CCC(C)C1CC(=O)N(CC)C1.CCc1cc(Cl)ccc1Cl.Cc1ccc(C#N)c(Cl)c1.
What is the InChIKey of 4-butan-2-yl-1-ethylpyrrolidin-2-one;2-chloro-4-methylbenzonitrile;1,4-dichloro-2-ethylbenzene?
The InChIKey is YQOKTBOHUUZASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO.C8H8Cl2.C8H6ClN/c1-4-8(3)9-6-10(12)11(5-2)7-9;1-2-6-5-7(9)3-4-8(6)10;1-6-2-3-7(5-10)8(9)4-6/h8-9H,4-7H2,1-3H3;3-5H,2H2,1H3;2-4H,1H3.
What are the key properties of 4-butan-2-yl-1-ethylpyrrolidin-2-one;2-chloro-4-methylbenzonitrile;1,4-dichloro-2-ethylbenzene?
4-butan-2-yl-1-ethylpyrrolidin-2-one;2-chloro-4-methylbenzonitrile;1,4-dichloro-2-ethylbenzene has a molecular weight of 495.92 g/mol, XLogP of 7.98, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-1-ethylpyrrolidin-2-one;2-chloro-4-methylbenzonitrile;1,4-dichloro-2-ethylbenzene is sourced from PubChem (CID 143629428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).