2-chloro-4-(2-hydroxyethylamino)-3-methylbenzonitrile;2-chloro-4-(1,3,4-oxadiazol-2-yl)phenol

C18H16Cl2N4O3 — CID 143851327

IUPAC2-chloro-4-(2-hydroxyethylamino)-3-methylbenzonitrile;2-chloro-4-(1,3,4-oxadiazol-2-yl)phenol
SMILESCc1c(NCCO)ccc(C#N)c1Cl.Oc1ccc(-c2nnco2)cc1Cl
InChIInChI=1S/C10H11ClN2O.C8H5ClN2O2/c1-7-9(13-4-5-14)3-2-8(6-12)10(7)11;9-6-3-5(1-2-7(6)12)8-11-10-4-13-8/h2-3,13-14H,4-5H2,1H3;1-4,12H
InChIKeyOZMCSFNZRQKHCL-UHFFFAOYSA-N
MW407.26 g/mol
LogP4.02
Rot. Bonds4

About 2-chloro-4-(2-hydroxyethylamino)-3-methylbenzonitrile;2-chloro-4-(1,3,4-oxadiazol-2-yl)phenol

2-chloro-4-(2-hydroxyethylamino)-3-methylbenzonitrile;2-chloro-4-(1,3,4-oxadiazol-2-yl)phenol (PubChem CID 143851327) has the molecular formula C18H16Cl2N4O3 and a molecular weight of 407.26 g/mol. Its IUPAC name is 2-chloro-4-(2-hydroxyethylamino)-3-methylbenzonitrile;2-chloro-4-(1,3,4-oxadiazol-2-yl)phenol.

Molecular Properties

Compound Name2-chloro-4-(2-hydroxyethylamino)-3-methylbenzonitrile;2-chloro-4-(1,3,4-oxadiazol-2-yl)phenol
PubChem CID143851327
Molecular FormulaC18H16Cl2N4O3
Molecular Weight407.26 g/mol
Exact Mass406.06
IUPAC Name2-chloro-4-(2-hydroxyethylamino)-3-methylbenzonitrile;2-chloro-4-(1,3,4-oxadiazol-2-yl)phenol
SMILESCc1c(NCCO)ccc(C#N)c1Cl.Oc1ccc(-c2nnco2)cc1Cl
InChIInChI=1S/C10H11ClN2O.C8H5ClN2O2/c1-7-9(13-4-5-14)3-2-8(6-12)10(7)11;9-6-3-5(1-2-7(6)12)8-11-10-4-13-8/h2-3,13-14H,4-5H2,1H3;1-4,12H
InChIKeyOZMCSFNZRQKHCL-UHFFFAOYSA-N
XLogP4.02
TPSA115.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.26
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-chloro-4-(2-hydroxypropylamino)-3-methylbenzonitrile;ethane;2-(4-propan-2-ylphenyl)-1,3,4-oxadiazole
CID 166112085
2-chloro-3-methyl-4-(propylamino)benzonitrile;2-(4-pyrazol-1-ylphenyl)-1,3,4-oxadiazole
CID 143851495
N-[(3,5-dichlorophenyl)methyl]-2-methyl-5-(1,3,4-oxadiazol-2-yl)aniline
CID 122157141
N-ethyl-2-methyl-5-(1,3,4-oxadiazol-2-yl)aniline
CID 43701914
2-chloro-4-(2,3-dihydroxypropylamino)-3-methylbenzonitrile
CID 126600352
2-chloro-4-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbenzonitrile
CID 126600350
2-methyl-N-(3-methylsulfanylpropyl)-5-(1,3,4-oxadiazol-2-yl)aniline
CID 43701561
5-[[2-methyl-4-(1,3,4-oxadiazol-2-yl)anilino]methyl]thiophene-2-carbonitrile
CID 115743943
3-chloro-2,2-dimethyl-N-[2-methyl-5-(1,3,4-oxadiazol-2-yl)phenyl]propanamide
CID 63679608
2-chloro-3-methyl-4-[2-(1,3,4-oxadiazol-2-yl)pyrrol-1-yl]benzonitrile
CID 174552965
2-(bromomethyl)-5-(1,3,4-oxadiazol-2-yl)benzonitrile
CID 178014535
5-(1,3,4-oxadiazol-2-yl)-2-propan-2-ylbenzonitrile
CID 178014522

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(2-hydroxyethylamino)-3-methylbenzonitrile;2-chloro-4-(1,3,4-oxadiazol-2-yl)phenol?
The IUPAC name of 2-chloro-4-(2-hydroxyethylamino)-3-methylbenzonitrile;2-chloro-4-(1,3,4-oxadiazol-2-yl)phenol (CID 143851327) is 2-chloro-4-(2-hydroxyethylamino)-3-methylbenzonitrile;2-chloro-4-(1,3,4-oxadiazol-2-yl)phenol.
What is the SMILES notation for 2-chloro-4-(2-hydroxyethylamino)-3-methylbenzonitrile;2-chloro-4-(1,3,4-oxadiazol-2-yl)phenol?
The canonical SMILES for 2-chloro-4-(2-hydroxyethylamino)-3-methylbenzonitrile;2-chloro-4-(1,3,4-oxadiazol-2-yl)phenol is Cc1c(NCCO)ccc(C#N)c1Cl.Oc1ccc(-c2nnco2)cc1Cl.
What is the InChIKey of 2-chloro-4-(2-hydroxyethylamino)-3-methylbenzonitrile;2-chloro-4-(1,3,4-oxadiazol-2-yl)phenol?
The InChIKey is OZMCSFNZRQKHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2O.C8H5ClN2O2/c1-7-9(13-4-5-14)3-2-8(6-12)10(7)11;9-6-3-5(1-2-7(6)12)8-11-10-4-13-8/h2-3,13-14H,4-5H2,1H3;1-4,12H.
What are the key properties of 2-chloro-4-(2-hydroxyethylamino)-3-methylbenzonitrile;2-chloro-4-(1,3,4-oxadiazol-2-yl)phenol?
2-chloro-4-(2-hydroxyethylamino)-3-methylbenzonitrile;2-chloro-4-(1,3,4-oxadiazol-2-yl)phenol has a molecular weight of 407.26 g/mol, XLogP of 4.02, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(2-hydroxyethylamino)-3-methylbenzonitrile;2-chloro-4-(1,3,4-oxadiazol-2-yl)phenol is sourced from PubChem (CID 143851327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).