2-(3H-azepin-6-yl)acetic acid

C8H9NO2 — CID 56999377

IUPAC2-(3H-azepin-6-yl)acetic acid
SMILESO=C(O)CC1=CN=CCC=C1
InChIInChI=1S/C8H9NO2/c10-8(11)5-7-3-1-2-4-9-6-7/h1,3-4,6H,2,5H2,(H,10,11)
InChIKeyCOLXBFVIIFSMOS-UHFFFAOYSA-N
MW151.16 g/mol
LogP1.38
Rot. Bonds2

About 2-(3H-azepin-6-yl)acetic acid

2-(3H-azepin-6-yl)acetic acid (PubChem CID 56999377) has the molecular formula C8H9NO2 and a molecular weight of 151.16 g/mol. Its IUPAC name is 2-(3H-azepin-6-yl)acetic acid.

Molecular Properties

Compound Name2-(3H-azepin-6-yl)acetic acid
PubChem CID56999377
Molecular FormulaC8H9NO2
Molecular Weight151.16 g/mol
Exact Mass151.06
IUPAC Name2-(3H-azepin-6-yl)acetic acid
SMILESO=C(O)CC1=CN=CCC=C1
InChIInChI=1S/C8H9NO2/c10-8(11)5-7-3-1-2-4-9-6-7/h1,3-4,6H,2,5H2,(H,10,11)
InChIKeyCOLXBFVIIFSMOS-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-(3H-azepin-6-yl)acetic acid?
The IUPAC name of 2-(3H-azepin-6-yl)acetic acid (CID 56999377) is 2-(3H-azepin-6-yl)acetic acid.
What is the SMILES notation for 2-(3H-azepin-6-yl)acetic acid?
The canonical SMILES for 2-(3H-azepin-6-yl)acetic acid is O=C(O)CC1=CN=CCC=C1.
What is the InChIKey of 2-(3H-azepin-6-yl)acetic acid?
The InChIKey is COLXBFVIIFSMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2/c10-8(11)5-7-3-1-2-4-9-6-7/h1,3-4,6H,2,5H2,(H,10,11).
What are the key properties of 2-(3H-azepin-6-yl)acetic acid?
2-(3H-azepin-6-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-(3H-azepin-6-yl)acetic acid is sourced from PubChem (CID 56999377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).