azepin-2-one;hydron

C6H6NO+ — CID 174271621

IUPACazepin-2-one;hydron
SMILESO=c1cccccn1.[H+]
InChIInChI=1S/C6H5NO/c8-6-4-2-1-3-5-7-6/h1-5H/p+1
InChIKeyDXZDEAJXVCLRLE-UHFFFAOYSA-O
MW108.12 g/mol
LogP0.55
Rot. Bonds

About azepin-2-one;hydron

azepin-2-one;hydron (PubChem CID 174271621) has the molecular formula C6H6NO+ and a molecular weight of 108.12 g/mol. Its IUPAC name is azepin-2-one;hydron.

Molecular Properties

Compound Nameazepin-2-one;hydron
PubChem CID174271621
Molecular FormulaC6H6NO+
Molecular Weight108.12 g/mol
Exact Mass108.04
IUPAC Nameazepin-2-one;hydron
SMILESO=c1cccccn1.[H+]
InChIInChI=1S/C6H5NO/c8-6-4-2-1-3-5-7-6/h1-5H/p+1
InChIKeyDXZDEAJXVCLRLE-UHFFFAOYSA-O
XLogP0.55
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.12
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of azepin-2-one;hydron?
The IUPAC name of azepin-2-one;hydron (CID 174271621) is azepin-2-one;hydron.
What is the SMILES notation for azepin-2-one;hydron?
The canonical SMILES for azepin-2-one;hydron is O=c1cccccn1.[H+].
What is the InChIKey of azepin-2-one;hydron?
The InChIKey is DXZDEAJXVCLRLE-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H5NO/c8-6-4-2-1-3-5-7-6/h1-5H/p+1.
What are the key properties of azepin-2-one;hydron?
azepin-2-one;hydron has a molecular weight of 108.12 g/mol, XLogP of 0.55, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azepin-2-one;hydron is sourced from PubChem (CID 174271621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).