4-(azepan-1-yl)-5-(4-chloro-3-methylphenoxy)benzene-1,2-dicarbonitrile

C21H20ClN3O — CID 19590657

IUPAC4-(azepan-1-yl)-5-(4-chloro-3-methylphenoxy)benzene-1,2-dicarbonitrile
SMILESCc1cc(Oc2cc(C#N)c(C#N)cc2N2CCCCCC2)ccc1Cl
InChIInChI=1S/C21H20ClN3O/c1-15-10-18(6-7-19(15)22)26-21-12-17(14-24)16(13-23)11-20(21)25-8-4-2-3-5-9-25/h6-7,10-12H,2-5,8-9H2,1H3
InChIKeyPWZDUYUNYYBOHU-UHFFFAOYSA-N
MW365.86 g/mol
LogP5.56
Rot. Bonds3

About 4-(azepan-1-yl)-5-(4-chloro-3-methylphenoxy)benzene-1,2-dicarbonitrile

4-(azepan-1-yl)-5-(4-chloro-3-methylphenoxy)benzene-1,2-dicarbonitrile (PubChem CID 19590657) has the molecular formula C21H20ClN3O and a molecular weight of 365.86 g/mol. Its IUPAC name is 4-(azepan-1-yl)-5-(4-chloro-3-methylphenoxy)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-(azepan-1-yl)-5-(4-chloro-3-methylphenoxy)benzene-1,2-dicarbonitrile
PubChem CID19590657
Molecular FormulaC21H20ClN3O
Molecular Weight365.86 g/mol
Exact Mass365.13
IUPAC Name4-(azepan-1-yl)-5-(4-chloro-3-methylphenoxy)benzene-1,2-dicarbonitrile
SMILESCc1cc(Oc2cc(C#N)c(C#N)cc2N2CCCCCC2)ccc1Cl
InChIInChI=1S/C21H20ClN3O/c1-15-10-18(6-7-19(15)22)26-21-12-17(14-24)16(13-23)11-20(21)25-8-4-2-3-5-9-25/h6-7,10-12H,2-5,8-9H2,1H3
InChIKeyPWZDUYUNYYBOHU-UHFFFAOYSA-N
XLogP5.56
TPSA60.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.86
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-5-(4-chloro-3-methylphenoxy)benzene-1,2-dicarbonitrile?
The IUPAC name of 4-(azepan-1-yl)-5-(4-chloro-3-methylphenoxy)benzene-1,2-dicarbonitrile (CID 19590657) is 4-(azepan-1-yl)-5-(4-chloro-3-methylphenoxy)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-(azepan-1-yl)-5-(4-chloro-3-methylphenoxy)benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-(azepan-1-yl)-5-(4-chloro-3-methylphenoxy)benzene-1,2-dicarbonitrile is Cc1cc(Oc2cc(C#N)c(C#N)cc2N2CCCCCC2)ccc1Cl.
What is the InChIKey of 4-(azepan-1-yl)-5-(4-chloro-3-methylphenoxy)benzene-1,2-dicarbonitrile?
The InChIKey is PWZDUYUNYYBOHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O/c1-15-10-18(6-7-19(15)22)26-21-12-17(14-24)16(13-23)11-20(21)25-8-4-2-3-5-9-25/h6-7,10-12H,2-5,8-9H2,1H3.
What are the key properties of 4-(azepan-1-yl)-5-(4-chloro-3-methylphenoxy)benzene-1,2-dicarbonitrile?
4-(azepan-1-yl)-5-(4-chloro-3-methylphenoxy)benzene-1,2-dicarbonitrile has a molecular weight of 365.86 g/mol, XLogP of 5.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-5-(4-chloro-3-methylphenoxy)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 19590657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).