3-chloro-5,5-dimethyl-1H-azepin-2-one

C8H10ClNO — CID 170556905

IUPAC3-chloro-5,5-dimethyl-1H-azepin-2-one
SMILESCC1(C)C=CNC(=O)C(Cl)=C1
InChIInChI=1S/C8H10ClNO/c1-8(2)3-4-10-7(11)6(9)5-8/h3-5H,1-2H3,(H,10,11)
InChIKeyCFLJWEZIVAAPFB-UHFFFAOYSA-N
MW171.63 g/mol
LogP1.78
Rot. Bonds

About 3-chloro-5,5-dimethyl-1H-azepin-2-one

3-chloro-5,5-dimethyl-1H-azepin-2-one (PubChem CID 170556905) has the molecular formula C8H10ClNO and a molecular weight of 171.63 g/mol. Its IUPAC name is 3-chloro-5,5-dimethyl-1H-azepin-2-one.

Molecular Properties

Compound Name3-chloro-5,5-dimethyl-1H-azepin-2-one
PubChem CID170556905
Molecular FormulaC8H10ClNO
Molecular Weight171.63 g/mol
Exact Mass171.05
IUPAC Name3-chloro-5,5-dimethyl-1H-azepin-2-one
SMILESCC1(C)C=CNC(=O)C(Cl)=C1
InChIInChI=1S/C8H10ClNO/c1-8(2)3-4-10-7(11)6(9)5-8/h3-5H,1-2H3,(H,10,11)
InChIKeyCFLJWEZIVAAPFB-UHFFFAOYSA-N
XLogP1.78
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.63
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5,5-dimethyl-1H-azepin-2-one?
The IUPAC name of 3-chloro-5,5-dimethyl-1H-azepin-2-one (CID 170556905) is 3-chloro-5,5-dimethyl-1H-azepin-2-one.
What is the SMILES notation for 3-chloro-5,5-dimethyl-1H-azepin-2-one?
The canonical SMILES for 3-chloro-5,5-dimethyl-1H-azepin-2-one is CC1(C)C=CNC(=O)C(Cl)=C1.
What is the InChIKey of 3-chloro-5,5-dimethyl-1H-azepin-2-one?
The InChIKey is CFLJWEZIVAAPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClNO/c1-8(2)3-4-10-7(11)6(9)5-8/h3-5H,1-2H3,(H,10,11).
What are the key properties of 3-chloro-5,5-dimethyl-1H-azepin-2-one?
3-chloro-5,5-dimethyl-1H-azepin-2-one has a molecular weight of 171.63 g/mol, XLogP of 1.78, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5,5-dimethyl-1H-azepin-2-one is sourced from PubChem (CID 170556905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).