2-chloro-4-[(1R,3R)-3-methylcyclohexyl]oxybenzonitrile

C14H16ClNO — CID 58587579

IUPAC2-chloro-4-[(1R,3R)-3-methylcyclohexyl]oxybenzonitrile
SMILESC[C@@H]1CCC[C@@H](Oc2ccc(C#N)c(Cl)c2)C1
InChIInChI=1S/C14H16ClNO/c1-10-3-2-4-12(7-10)17-13-6-5-11(9-16)14(15)8-13/h5-6,8,10,12H,2-4,7H2,1H3/t10-,12-/m1/s1
InChIKeyKBMRULHOGNJDSK-ZYHUDNBSSA-N
MW249.74 g/mol
LogP4.17
Rot. Bonds2

About 2-chloro-4-[(1R,3R)-3-methylcyclohexyl]oxybenzonitrile

2-chloro-4-[(1R,3R)-3-methylcyclohexyl]oxybenzonitrile (PubChem CID 58587579) has the molecular formula C14H16ClNO and a molecular weight of 249.74 g/mol. Its IUPAC name is 2-chloro-4-[(1R,3R)-3-methylcyclohexyl]oxybenzonitrile.

Molecular Properties

Compound Name2-chloro-4-[(1R,3R)-3-methylcyclohexyl]oxybenzonitrile
PubChem CID58587579
Molecular FormulaC14H16ClNO
Molecular Weight249.74 g/mol
Exact Mass249.09
IUPAC Name2-chloro-4-[(1R,3R)-3-methylcyclohexyl]oxybenzonitrile
SMILESC[C@@H]1CCC[C@@H](Oc2ccc(C#N)c(Cl)c2)C1
InChIInChI=1S/C14H16ClNO/c1-10-3-2-4-12(7-10)17-13-6-5-11(9-16)14(15)8-13/h5-6,8,10,12H,2-4,7H2,1H3/t10-,12-/m1/s1
InChIKeyKBMRULHOGNJDSK-ZYHUDNBSSA-N
XLogP4.17
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.74
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-4-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxybenzonitrile
CID 59203893
2-chloro-5-cyclohexyloxybenzonitrile
CID 144584681
5-(3-methylcyclohexyl)oxypyridine-2-carbonitrile
CID 115487907
2-chloro-4-(3-methylcyclohexyl)oxybenzenecarboximidamide
CID 62948386
2-chloro-4-[4-(1-methylpyrazol-3-yl)cyclohexyl]oxybenzonitrile
CID 134413704
4-[4-(2-bromoacetyl)cyclohexyl]oxy-2-chlorobenzonitrile
CID 134441275
1-(3-methylcyclohexyl)oxy-4-propan-2-ylbenzene
CID 64764393
N-[(1R,3S)-3-(3-chloro-4-cyanophenoxy)cyclopentyl]-4-methylbenzamide
CID 170390702
2-chloro-4-[4-(1-methyl-5-sulfanylimidazol-2-yl)cyclohexyl]oxybenzonitrile
CID 134413709
tert-butyl N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-N-methylcarbamate
CID 155321924
4-cyclobutyloxy-2-(trifluoromethyl)benzonitrile
CID 46181472
2-chloro-4-[1-[4-(2-methylpropanoyl)phenyl]piperidin-4-yl]oxybenzonitrile
CID 162438843

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(1R,3R)-3-methylcyclohexyl]oxybenzonitrile?
The IUPAC name of 2-chloro-4-[(1R,3R)-3-methylcyclohexyl]oxybenzonitrile (CID 58587579) is 2-chloro-4-[(1R,3R)-3-methylcyclohexyl]oxybenzonitrile.
What is the SMILES notation for 2-chloro-4-[(1R,3R)-3-methylcyclohexyl]oxybenzonitrile?
The canonical SMILES for 2-chloro-4-[(1R,3R)-3-methylcyclohexyl]oxybenzonitrile is C[C@@H]1CCC[C@@H](Oc2ccc(C#N)c(Cl)c2)C1.
What is the InChIKey of 2-chloro-4-[(1R,3R)-3-methylcyclohexyl]oxybenzonitrile?
The InChIKey is KBMRULHOGNJDSK-ZYHUDNBSSA-N. The full InChI is InChI=1S/C14H16ClNO/c1-10-3-2-4-12(7-10)17-13-6-5-11(9-16)14(15)8-13/h5-6,8,10,12H,2-4,7H2,1H3/t10-,12-/m1/s1.
What are the key properties of 2-chloro-4-[(1R,3R)-3-methylcyclohexyl]oxybenzonitrile?
2-chloro-4-[(1R,3R)-3-methylcyclohexyl]oxybenzonitrile has a molecular weight of 249.74 g/mol, XLogP of 4.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(1R,3R)-3-methylcyclohexyl]oxybenzonitrile is sourced from PubChem (CID 58587579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).