4-(3-chloro-2-methylphenyl)-5-oxomorpholine-3-carbonitrile

C12H11ClN2O2 — CID 117009490

IUPAC4-(3-chloro-2-methylphenyl)-5-oxomorpholine-3-carbonitrile
SMILESCc1c(Cl)cccc1N1C(=O)COCC1C#N
InChIInChI=1S/C12H11ClN2O2/c1-8-10(13)3-2-4-11(8)15-9(5-14)6-17-7-12(15)16/h2-4,9H,6-7H2,1H3
InChIKeyPKYRKOANNDNIAU-UHFFFAOYSA-N
MW250.69 g/mol
LogP1.90
Rot. Bonds1

About 4-(3-chloro-2-methylphenyl)-5-oxomorpholine-3-carbonitrile

4-(3-chloro-2-methylphenyl)-5-oxomorpholine-3-carbonitrile (PubChem CID 117009490) has the molecular formula C12H11ClN2O2 and a molecular weight of 250.69 g/mol. Its IUPAC name is 4-(3-chloro-2-methylphenyl)-5-oxomorpholine-3-carbonitrile.

Molecular Properties

Compound Name4-(3-chloro-2-methylphenyl)-5-oxomorpholine-3-carbonitrile
PubChem CID117009490
Molecular FormulaC12H11ClN2O2
Molecular Weight250.69 g/mol
Exact Mass250.05
IUPAC Name4-(3-chloro-2-methylphenyl)-5-oxomorpholine-3-carbonitrile
SMILESCc1c(Cl)cccc1N1C(=O)COCC1C#N
InChIInChI=1S/C12H11ClN2O2/c1-8-10(13)3-2-4-11(8)15-9(5-14)6-17-7-12(15)16/h2-4,9H,6-7H2,1H3
InChIKeyPKYRKOANNDNIAU-UHFFFAOYSA-N
XLogP1.90
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.69
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2,4-dimethylphenyl)-5-oxomorpholine-3-carbonitrile
CID 117009469
4-(4-bromo-3-methylphenyl)-5-oxomorpholine-3-carbonitrile
CID 117009521
4-(3-chloro-2-methylphenyl)morpholin-3-one
CID 165473298
1-(3-chloro-2-methylphenyl)-4-oxopyrrolidine-3-carbonitrile
CID 102537347
4-(2-chlorophenyl)-5-(2-hydroxyethyl)morpholin-3-one
CID 117009643
5-(3-aminopropyl)-4-(2-chlorophenyl)morpholin-3-one
CID 115060484
1-(3-chloro-2-methylphenyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711657
1-(3-chloro-2-methylphenyl)azetidin-3-amine
CID 117002816
6-(3-chloro-2-methylphenyl)-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-5,7-dione
CID 110189766
1-(3-chloro-2-methylphenyl)-3-[(3-methylphenyl)methyl]pyrrolidine-2,5-dione
CID 2868062
(8S)-3-(3-chloro-2-methylphenyl)-8-(2,6-dichlorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 42486211
(8R)-3-(3-chloro-2-methylphenyl)-8-(2,6-dichlorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 42486212

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-methylphenyl)-5-oxomorpholine-3-carbonitrile?
The IUPAC name of 4-(3-chloro-2-methylphenyl)-5-oxomorpholine-3-carbonitrile (CID 117009490) is 4-(3-chloro-2-methylphenyl)-5-oxomorpholine-3-carbonitrile.
What is the SMILES notation for 4-(3-chloro-2-methylphenyl)-5-oxomorpholine-3-carbonitrile?
The canonical SMILES for 4-(3-chloro-2-methylphenyl)-5-oxomorpholine-3-carbonitrile is Cc1c(Cl)cccc1N1C(=O)COCC1C#N.
What is the InChIKey of 4-(3-chloro-2-methylphenyl)-5-oxomorpholine-3-carbonitrile?
The InChIKey is PKYRKOANNDNIAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O2/c1-8-10(13)3-2-4-11(8)15-9(5-14)6-17-7-12(15)16/h2-4,9H,6-7H2,1H3.
What are the key properties of 4-(3-chloro-2-methylphenyl)-5-oxomorpholine-3-carbonitrile?
4-(3-chloro-2-methylphenyl)-5-oxomorpholine-3-carbonitrile has a molecular weight of 250.69 g/mol, XLogP of 1.90, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-methylphenyl)-5-oxomorpholine-3-carbonitrile is sourced from PubChem (CID 117009490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).