5-chloro-2-[2-(2-methylphenyl)morpholin-4-yl]benzonitrile

C18H17ClN2O — CID 133354168

IUPAC5-chloro-2-[2-(2-methylphenyl)morpholin-4-yl]benzonitrile
SMILESCc1ccccc1C1CN(c2ccc(Cl)cc2C#N)CCO1
InChIInChI=1S/C18H17ClN2O/c1-13-4-2-3-5-16(13)18-12-21(8-9-22-18)17-7-6-15(19)10-14(17)11-20/h2-7,10,18H,8-9,12H2,1H3
InChIKeyQNVKXWIGWHHAMI-UHFFFAOYSA-N
MW312.80 g/mol
LogP4.10
Rot. Bonds2

About 5-chloro-2-[2-(2-methylphenyl)morpholin-4-yl]benzonitrile

5-chloro-2-[2-(2-methylphenyl)morpholin-4-yl]benzonitrile (PubChem CID 133354168) has the molecular formula C18H17ClN2O and a molecular weight of 312.80 g/mol. Its IUPAC name is 5-chloro-2-[2-(2-methylphenyl)morpholin-4-yl]benzonitrile.

Molecular Properties

Compound Name5-chloro-2-[2-(2-methylphenyl)morpholin-4-yl]benzonitrile
PubChem CID133354168
Molecular FormulaC18H17ClN2O
Molecular Weight312.80 g/mol
Exact Mass312.10
IUPAC Name5-chloro-2-[2-(2-methylphenyl)morpholin-4-yl]benzonitrile
SMILESCc1ccccc1C1CN(c2ccc(Cl)cc2C#N)CCO1
InChIInChI=1S/C18H17ClN2O/c1-13-4-2-3-5-16(13)18-12-21(8-9-22-18)17-7-6-15(19)10-14(17)11-20/h2-7,10,18H,8-9,12H2,1H3
InChIKeyQNVKXWIGWHHAMI-UHFFFAOYSA-N
XLogP4.10
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(2-methylphenyl)morpholin-4-yl]-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 133354102
5-chloro-2-[(3S,4R)-3-hydroxy-4-methylpiperidin-1-yl]benzonitrile
CID 125183701
5-chloro-2-[(3S,4S)-3-hydroxy-4-methylpiperidin-1-yl]benzonitrile
CID 125183702
4-(5-chloro-2-methylphenyl)morpholine-2-carbonitrile
CID 117009748
2-(3-aminopyrrolidin-1-yl)-5-chlorobenzonitrile
CID 62494377
methyl 2-chloro-4-[2-(2-methylphenyl)morpholin-4-yl]-5-nitrobenzoate
CID 133394494
5-chloro-2-(3,4-dimethylpiperazin-1-yl)benzonitrile
CID 63620950
2-(2-methylphenyl)-4-[2-(trifluoromethylsulfonyl)phenyl]morpholine
CID 133354177
5-chloro-2-(3-hydroxypyrrolidin-1-yl)benzonitrile
CID 62918333
2-(2-ethylmorpholin-4-yl)benzonitrile
CID 43429873
4-(5-bromo-2-pyridinyl)-2-(2-methylphenyl)morpholine
CID 133354201
N-(4-chlorophenyl)-2-(2-methylphenyl)morpholine-4-carboxamide
CID 110364497

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[2-(2-methylphenyl)morpholin-4-yl]benzonitrile?
The IUPAC name of 5-chloro-2-[2-(2-methylphenyl)morpholin-4-yl]benzonitrile (CID 133354168) is 5-chloro-2-[2-(2-methylphenyl)morpholin-4-yl]benzonitrile.
What is the SMILES notation for 5-chloro-2-[2-(2-methylphenyl)morpholin-4-yl]benzonitrile?
The canonical SMILES for 5-chloro-2-[2-(2-methylphenyl)morpholin-4-yl]benzonitrile is Cc1ccccc1C1CN(c2ccc(Cl)cc2C#N)CCO1.
What is the InChIKey of 5-chloro-2-[2-(2-methylphenyl)morpholin-4-yl]benzonitrile?
The InChIKey is QNVKXWIGWHHAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O/c1-13-4-2-3-5-16(13)18-12-21(8-9-22-18)17-7-6-15(19)10-14(17)11-20/h2-7,10,18H,8-9,12H2,1H3.
What are the key properties of 5-chloro-2-[2-(2-methylphenyl)morpholin-4-yl]benzonitrile?
5-chloro-2-[2-(2-methylphenyl)morpholin-4-yl]benzonitrile has a molecular weight of 312.80 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[2-(2-methylphenyl)morpholin-4-yl]benzonitrile is sourced from PubChem (CID 133354168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).