4-(2-chloroanilino)oxepane-4-carbonitrile

C13H15ClN2O — CID 65079174

IUPAC4-(2-chloroanilino)oxepane-4-carbonitrile
SMILESN#CC1(Nc2ccccc2Cl)CCCOCC1
InChIInChI=1S/C13H15ClN2O/c14-11-4-1-2-5-12(11)16-13(10-15)6-3-8-17-9-7-13/h1-2,4-5,16H,3,6-9H2
InChIKeyMIEVPJKJQMSYKM-UHFFFAOYSA-N
MW250.73 g/mol
LogP3.21
Rot. Bonds2

About 4-(2-chloroanilino)oxepane-4-carbonitrile

4-(2-chloroanilino)oxepane-4-carbonitrile (PubChem CID 65079174) has the molecular formula C13H15ClN2O and a molecular weight of 250.73 g/mol. Its IUPAC name is 4-(2-chloroanilino)oxepane-4-carbonitrile.

Molecular Properties

Compound Name4-(2-chloroanilino)oxepane-4-carbonitrile
PubChem CID65079174
Molecular FormulaC13H15ClN2O
Molecular Weight250.73 g/mol
Exact Mass250.09
IUPAC Name4-(2-chloroanilino)oxepane-4-carbonitrile
SMILESN#CC1(Nc2ccccc2Cl)CCCOCC1
InChIInChI=1S/C13H15ClN2O/c14-11-4-1-2-5-12(11)16-13(10-15)6-3-8-17-9-7-13/h1-2,4-5,16H,3,6-9H2
InChIKeyMIEVPJKJQMSYKM-UHFFFAOYSA-N
XLogP3.21
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.73
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroanilino)oxepane-4-carbonitrile?
The IUPAC name of 4-(2-chloroanilino)oxepane-4-carbonitrile (CID 65079174) is 4-(2-chloroanilino)oxepane-4-carbonitrile.
What is the SMILES notation for 4-(2-chloroanilino)oxepane-4-carbonitrile?
The canonical SMILES for 4-(2-chloroanilino)oxepane-4-carbonitrile is N#CC1(Nc2ccccc2Cl)CCCOCC1.
What is the InChIKey of 4-(2-chloroanilino)oxepane-4-carbonitrile?
The InChIKey is MIEVPJKJQMSYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O/c14-11-4-1-2-5-12(11)16-13(10-15)6-3-8-17-9-7-13/h1-2,4-5,16H,3,6-9H2.
What are the key properties of 4-(2-chloroanilino)oxepane-4-carbonitrile?
4-(2-chloroanilino)oxepane-4-carbonitrile has a molecular weight of 250.73 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroanilino)oxepane-4-carbonitrile is sourced from PubChem (CID 65079174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).