(7Z)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-5,5-dimethyl-6-oxo-3,4,9,10-tetrahydro-2H-azecine-7-carbonitrile

C22H25ClN2O2 — CID 170113617

IUPAC(7Z)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-5,5-dimethyl-6-oxo-3,4,9,10-tetrahydro-2H-azecine-7-carbonitrile
SMILESCC1(C)CCCN(C(=O)C2(c3ccc(Cl)cc3)CC2)CC/C=C(/C#N)C1=O
InChIInChI=1S/C22H25ClN2O2/c1-21(2)10-4-14-25(13-3-5-16(15-24)19(21)26)20(27)22(11-12-22)17-6-8-18(23)9-7-17/h5-9H,3-4,10-14H2,1-2H3/b16-5-
InChIKeyXLXXPNQBLBKSAF-BNCCVWRVSA-N
MW384.91 g/mol
LogP4.43
Rot. Bonds2

About (7Z)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-5,5-dimethyl-6-oxo-3,4,9,10-tetrahydro-2H-azecine-7-carbonitrile

(7Z)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-5,5-dimethyl-6-oxo-3,4,9,10-tetrahydro-2H-azecine-7-carbonitrile (PubChem CID 170113617) has the molecular formula C22H25ClN2O2 and a molecular weight of 384.91 g/mol. Its IUPAC name is (7Z)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-5,5-dimethyl-6-oxo-3,4,9,10-tetrahydro-2H-azecine-7-carbonitrile.

Molecular Properties

Compound Name(7Z)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-5,5-dimethyl-6-oxo-3,4,9,10-tetrahydro-2H-azecine-7-carbonitrile
PubChem CID170113617
Molecular FormulaC22H25ClN2O2
Molecular Weight384.91 g/mol
Exact Mass384.16
IUPAC Name(7Z)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-5,5-dimethyl-6-oxo-3,4,9,10-tetrahydro-2H-azecine-7-carbonitrile
SMILESCC1(C)CCCN(C(=O)C2(c3ccc(Cl)cc3)CC2)CC/C=C(/C#N)C1=O
InChIInChI=1S/C22H25ClN2O2/c1-21(2)10-4-14-25(13-3-5-16(15-24)19(21)26)20(27)22(11-12-22)17-6-8-18(23)9-7-17/h5-9H,3-4,10-14H2,1-2H3/b16-5-
InChIKeyXLXXPNQBLBKSAF-BNCCVWRVSA-N
XLogP4.43
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.91
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (7Z)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-5,5-dimethyl-6-oxo-3,4,9,10-tetrahydro-2H-azecine-7-carbonitrile?
The IUPAC name of (7Z)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-5,5-dimethyl-6-oxo-3,4,9,10-tetrahydro-2H-azecine-7-carbonitrile (CID 170113617) is (7Z)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-5,5-dimethyl-6-oxo-3,4,9,10-tetrahydro-2H-azecine-7-carbonitrile.
What is the SMILES notation for (7Z)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-5,5-dimethyl-6-oxo-3,4,9,10-tetrahydro-2H-azecine-7-carbonitrile?
The canonical SMILES for (7Z)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-5,5-dimethyl-6-oxo-3,4,9,10-tetrahydro-2H-azecine-7-carbonitrile is CC1(C)CCCN(C(=O)C2(c3ccc(Cl)cc3)CC2)CC/C=C(/C#N)C1=O.
What is the InChIKey of (7Z)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-5,5-dimethyl-6-oxo-3,4,9,10-tetrahydro-2H-azecine-7-carbonitrile?
The InChIKey is XLXXPNQBLBKSAF-BNCCVWRVSA-N. The full InChI is InChI=1S/C22H25ClN2O2/c1-21(2)10-4-14-25(13-3-5-16(15-24)19(21)26)20(27)22(11-12-22)17-6-8-18(23)9-7-17/h5-9H,3-4,10-14H2,1-2H3/b16-5-.
What are the key properties of (7Z)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-5,5-dimethyl-6-oxo-3,4,9,10-tetrahydro-2H-azecine-7-carbonitrile?
(7Z)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-5,5-dimethyl-6-oxo-3,4,9,10-tetrahydro-2H-azecine-7-carbonitrile has a molecular weight of 384.91 g/mol, XLogP of 4.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7Z)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-5,5-dimethyl-6-oxo-3,4,9,10-tetrahydro-2H-azecine-7-carbonitrile is sourced from PubChem (CID 170113617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).