2-chloro-4-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzonitrile

C17H22ClNO — CID 59203893

IUPAC2-chloro-4-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzonitrile
SMILESCC(C)[C@H]1CC[C@H](C)C[C@@H]1Oc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C17H22ClNO/c1-11(2)15-7-4-12(3)8-17(15)20-14-6-5-13(10-19)16(18)9-14/h5-6,9,11-12,15,17H,4,7-8H2,1-3H3/t12-,15+,17-/m0/s1
InChIKeySVWHNUCCCNPKOV-MJEQTWJJSA-N
MW291.82 g/mol
LogP5.05
Rot. Bonds3

About 2-chloro-4-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzonitrile

2-chloro-4-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzonitrile (PubChem CID 59203893) has the molecular formula C17H22ClNO and a molecular weight of 291.82 g/mol. Its IUPAC name is 2-chloro-4-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzonitrile.

Molecular Properties

Compound Name2-chloro-4-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzonitrile
PubChem CID59203893
Molecular FormulaC17H22ClNO
Molecular Weight291.82 g/mol
Exact Mass291.14
IUPAC Name2-chloro-4-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzonitrile
SMILESCC(C)[C@H]1CC[C@H](C)C[C@@H]1Oc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C17H22ClNO/c1-11(2)15-7-4-12(3)8-17(15)20-14-6-5-13(10-19)16(18)9-14/h5-6,9,11-12,15,17H,4,7-8H2,1-3H3/t12-,15+,17-/m0/s1
InChIKeySVWHNUCCCNPKOV-MJEQTWJJSA-N
XLogP5.05
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.82
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-4-[(2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzonitrile
CID 143166019
2-[(2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzonitrile
CID 138978245
2-chloro-4-[(1R,3R)-3-methylcyclohexyl]oxybenzonitrile
CID 58587579
1-(chloromethyl)-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzene
CID 178071017
3-(5-methyl-2-propan-2-ylcyclohexyl)oxyaniline
CID 80752408
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-cyanobenzoate
CID 10891437
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-cyanobenzoate
CID 14380213
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-cyanobenzoate
CID 101017794
5-chloro-2-(5-methyl-2-propan-2-ylcyclohexyl)oxyaniline
CID 43109138
1-[5-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-pyridinyl]ethanamine
CID 83127834
1-[ethoxy-[2-[ethoxy-[4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphenyl]phosphoryl]ethynyl]phosphoryl]-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzene
CID 101180601
N-[[6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxynaphthalen-2-yl]methyl]propan-1-amine
CID 146331816

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzonitrile?
The IUPAC name of 2-chloro-4-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzonitrile (CID 59203893) is 2-chloro-4-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzonitrile.
What is the SMILES notation for 2-chloro-4-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzonitrile?
The canonical SMILES for 2-chloro-4-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzonitrile is CC(C)[C@H]1CC[C@H](C)C[C@@H]1Oc1ccc(C#N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzonitrile?
The InChIKey is SVWHNUCCCNPKOV-MJEQTWJJSA-N. The full InChI is InChI=1S/C17H22ClNO/c1-11(2)15-7-4-12(3)8-17(15)20-14-6-5-13(10-19)16(18)9-14/h5-6,9,11-12,15,17H,4,7-8H2,1-3H3/t12-,15+,17-/m0/s1.
What are the key properties of 2-chloro-4-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzonitrile?
2-chloro-4-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzonitrile has a molecular weight of 291.82 g/mol, XLogP of 5.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzonitrile is sourced from PubChem (CID 59203893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).