2-tert-butylazepin-3-one

C10H13NO — CID 174942830

IUPAC2-tert-butylazepin-3-one
SMILESCC(C)(C)c1nccccc1=O
InChIInChI=1S/C10H13NO/c1-10(2,3)9-8(12)6-4-5-7-11-9/h4-7H,1-3H3
InChIKeyITTQDNFECLBXPH-UHFFFAOYSA-N
MW163.22 g/mol
LogP1.74
Rot. Bonds

About 2-tert-butylazepin-3-one

2-tert-butylazepin-3-one (PubChem CID 174942830) has the molecular formula C10H13NO and a molecular weight of 163.22 g/mol. Its IUPAC name is 2-tert-butylazepin-3-one.

Molecular Properties

Compound Name2-tert-butylazepin-3-one
PubChem CID174942830
Molecular FormulaC10H13NO
Molecular Weight163.22 g/mol
Exact Mass163.10
IUPAC Name2-tert-butylazepin-3-one
SMILESCC(C)(C)c1nccccc1=O
InChIInChI=1S/C10H13NO/c1-10(2,3)9-8(12)6-4-5-7-11-9/h4-7H,1-3H3
InChIKeyITTQDNFECLBXPH-UHFFFAOYSA-N
XLogP1.74
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butylazepin-3-one?
The IUPAC name of 2-tert-butylazepin-3-one (CID 174942830) is 2-tert-butylazepin-3-one.
What is the SMILES notation for 2-tert-butylazepin-3-one?
The canonical SMILES for 2-tert-butylazepin-3-one is CC(C)(C)c1nccccc1=O.
What is the InChIKey of 2-tert-butylazepin-3-one?
The InChIKey is ITTQDNFECLBXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO/c1-10(2,3)9-8(12)6-4-5-7-11-9/h4-7H,1-3H3.
What are the key properties of 2-tert-butylazepin-3-one?
2-tert-butylazepin-3-one has a molecular weight of 163.22 g/mol, XLogP of 1.74, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylazepin-3-one is sourced from PubChem (CID 174942830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).