2,3-dihydroazepine-1-carboxylic acid

C7H9NO2 — CID 69161878

IUPAC2,3-dihydroazepine-1-carboxylic acid
SMILESO=C(O)N1C=CC=CCC1
InChIInChI=1S/C7H9NO2/c9-7(10)8-5-3-1-2-4-6-8/h1-3,5H,4,6H2,(H,9,10)
InChIKeyZGOWFEQRPOVHMS-UHFFFAOYSA-N
MW139.15 g/mol
LogP1.44
Rot. Bonds

About 2,3-dihydroazepine-1-carboxylic acid

2,3-dihydroazepine-1-carboxylic acid (PubChem CID 69161878) has the molecular formula C7H9NO2 and a molecular weight of 139.15 g/mol. Its IUPAC name is 2,3-dihydroazepine-1-carboxylic acid.

Molecular Properties

Compound Name2,3-dihydroazepine-1-carboxylic acid
PubChem CID69161878
Molecular FormulaC7H9NO2
Molecular Weight139.15 g/mol
Exact Mass139.06
IUPAC Name2,3-dihydroazepine-1-carboxylic acid
SMILESO=C(O)N1C=CC=CCC1
InChIInChI=1S/C7H9NO2/c9-7(10)8-5-3-1-2-4-6-8/h1-3,5H,4,6H2,(H,9,10)
InChIKeyZGOWFEQRPOVHMS-UHFFFAOYSA-N
XLogP1.44
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.15
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroazepine-1-carboxylic acid?
The IUPAC name of 2,3-dihydroazepine-1-carboxylic acid (CID 69161878) is 2,3-dihydroazepine-1-carboxylic acid.
What is the SMILES notation for 2,3-dihydroazepine-1-carboxylic acid?
The canonical SMILES for 2,3-dihydroazepine-1-carboxylic acid is O=C(O)N1C=CC=CCC1.
What is the InChIKey of 2,3-dihydroazepine-1-carboxylic acid?
The InChIKey is ZGOWFEQRPOVHMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2/c9-7(10)8-5-3-1-2-4-6-8/h1-3,5H,4,6H2,(H,9,10).
What are the key properties of 2,3-dihydroazepine-1-carboxylic acid?
2,3-dihydroazepine-1-carboxylic acid has a molecular weight of 139.15 g/mol, XLogP of 1.44, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroazepine-1-carboxylic acid is sourced from PubChem (CID 69161878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).