2-(4H-azepin-2-yl)acetic acid

C8H9NO2 — CID 67702273

IUPAC2-(4H-azepin-2-yl)acetic acid
SMILESO=C(O)CC1=CCC=CC=N1
InChIInChI=1S/C8H9NO2/c10-8(11)6-7-4-2-1-3-5-9-7/h1,3-5H,2,6H2,(H,10,11)
InChIKeyFNVUFTDPZVGUQB-UHFFFAOYSA-N
MW151.16 g/mol
LogP1.38
Rot. Bonds2

About 2-(4H-azepin-2-yl)acetic acid

2-(4H-azepin-2-yl)acetic acid (PubChem CID 67702273) has the molecular formula C8H9NO2 and a molecular weight of 151.16 g/mol. Its IUPAC name is 2-(4H-azepin-2-yl)acetic acid.

Molecular Properties

Compound Name2-(4H-azepin-2-yl)acetic acid
PubChem CID67702273
Molecular FormulaC8H9NO2
Molecular Weight151.16 g/mol
Exact Mass151.06
IUPAC Name2-(4H-azepin-2-yl)acetic acid
SMILESO=C(O)CC1=CCC=CC=N1
InChIInChI=1S/C8H9NO2/c10-8(11)6-7-4-2-1-3-5-9-7/h1,3-5H,2,6H2,(H,10,11)
InChIKeyFNVUFTDPZVGUQB-UHFFFAOYSA-N
XLogP1.38
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.16
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4H-azepin-2-yl)acetic acid?
The IUPAC name of 2-(4H-azepin-2-yl)acetic acid (CID 67702273) is 2-(4H-azepin-2-yl)acetic acid.
What is the SMILES notation for 2-(4H-azepin-2-yl)acetic acid?
The canonical SMILES for 2-(4H-azepin-2-yl)acetic acid is O=C(O)CC1=CCC=CC=N1.
What is the InChIKey of 2-(4H-azepin-2-yl)acetic acid?
The InChIKey is FNVUFTDPZVGUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2/c10-8(11)6-7-4-2-1-3-5-9-7/h1,3-5H,2,6H2,(H,10,11).
What are the key properties of 2-(4H-azepin-2-yl)acetic acid?
2-(4H-azepin-2-yl)acetic acid has a molecular weight of 151.16 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4H-azepin-2-yl)acetic acid is sourced from PubChem (CID 67702273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).