4-chloro-5-methoxy-2-[(1S,2S)-2-methylcyclohexyl]-3H-isoindol-1-one

C16H20ClNO2 — CID 97056680

IUPAC4-chloro-5-methoxy-2-[(1S,2S)-2-methylcyclohexyl]-3H-isoindol-1-one
SMILESCOc1ccc2c(c1Cl)CN([C@H]1CCCC[C@@H]1C)C2=O
InChIInChI=1S/C16H20ClNO2/c1-10-5-3-4-6-13(10)18-9-12-11(16(18)19)7-8-14(20-2)15(12)17/h7-8,10,13H,3-6,9H2,1-2H3/t10-,13-/m0/s1
InChIKeyJVKTYLPSMOYLFB-GWCFXTLKSA-N
MW293.79 g/mol
LogP3.88
Rot. Bonds2

About 4-chloro-5-methoxy-2-[(1S,2S)-2-methylcyclohexyl]-3H-isoindol-1-one

4-chloro-5-methoxy-2-[(1S,2S)-2-methylcyclohexyl]-3H-isoindol-1-one (PubChem CID 97056680) has the molecular formula C16H20ClNO2 and a molecular weight of 293.79 g/mol. Its IUPAC name is 4-chloro-5-methoxy-2-[(1S,2S)-2-methylcyclohexyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name4-chloro-5-methoxy-2-[(1S,2S)-2-methylcyclohexyl]-3H-isoindol-1-one
PubChem CID97056680
Molecular FormulaC16H20ClNO2
Molecular Weight293.79 g/mol
Exact Mass293.12
IUPAC Name4-chloro-5-methoxy-2-[(1S,2S)-2-methylcyclohexyl]-3H-isoindol-1-one
SMILESCOc1ccc2c(c1Cl)CN([C@H]1CCCC[C@@H]1C)C2=O
InChIInChI=1S/C16H20ClNO2/c1-10-5-3-4-6-13(10)18-9-12-11(16(18)19)7-8-14(20-2)15(12)17/h7-8,10,13H,3-6,9H2,1-2H3/t10-,13-/m0/s1
InChIKeyJVKTYLPSMOYLFB-GWCFXTLKSA-N
XLogP3.88
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.79
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-methoxy-2-[(1S,2S)-2-methylcyclohexyl]-3H-isoindol-1-one?
The IUPAC name of 4-chloro-5-methoxy-2-[(1S,2S)-2-methylcyclohexyl]-3H-isoindol-1-one (CID 97056680) is 4-chloro-5-methoxy-2-[(1S,2S)-2-methylcyclohexyl]-3H-isoindol-1-one.
What is the SMILES notation for 4-chloro-5-methoxy-2-[(1S,2S)-2-methylcyclohexyl]-3H-isoindol-1-one?
The canonical SMILES for 4-chloro-5-methoxy-2-[(1S,2S)-2-methylcyclohexyl]-3H-isoindol-1-one is COc1ccc2c(c1Cl)CN([C@H]1CCCC[C@@H]1C)C2=O.
What is the InChIKey of 4-chloro-5-methoxy-2-[(1S,2S)-2-methylcyclohexyl]-3H-isoindol-1-one?
The InChIKey is JVKTYLPSMOYLFB-GWCFXTLKSA-N. The full InChI is InChI=1S/C16H20ClNO2/c1-10-5-3-4-6-13(10)18-9-12-11(16(18)19)7-8-14(20-2)15(12)17/h7-8,10,13H,3-6,9H2,1-2H3/t10-,13-/m0/s1.
What are the key properties of 4-chloro-5-methoxy-2-[(1S,2S)-2-methylcyclohexyl]-3H-isoindol-1-one?
4-chloro-5-methoxy-2-[(1S,2S)-2-methylcyclohexyl]-3H-isoindol-1-one has a molecular weight of 293.79 g/mol, XLogP of 3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-methoxy-2-[(1S,2S)-2-methylcyclohexyl]-3H-isoindol-1-one is sourced from PubChem (CID 97056680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).