2-(1,4-diazepin-1-yl)acetic acid

C7H8N2O2 — CID 23149431

IUPAC2-(1,4-diazepin-1-yl)acetic acid
SMILESO=C(O)CN1C=CC=NC=C1
InChIInChI=1S/C7H8N2O2/c10-7(11)6-9-4-1-2-8-3-5-9/h1-5H,6H2,(H,10,11)
InChIKeyKXPYJJNIRSOCAW-UHFFFAOYSA-N
MW152.15 g/mol
LogP0.44
Rot. Bonds2

About 2-(1,4-diazepin-1-yl)acetic acid

2-(1,4-diazepin-1-yl)acetic acid (PubChem CID 23149431) has the molecular formula C7H8N2O2 and a molecular weight of 152.15 g/mol. Its IUPAC name is 2-(1,4-diazepin-1-yl)acetic acid.

Molecular Properties

Compound Name2-(1,4-diazepin-1-yl)acetic acid
PubChem CID23149431
Molecular FormulaC7H8N2O2
Molecular Weight152.15 g/mol
Exact Mass152.06
IUPAC Name2-(1,4-diazepin-1-yl)acetic acid
SMILESO=C(O)CN1C=CC=NC=C1
InChIInChI=1S/C7H8N2O2/c10-7(11)6-9-4-1-2-8-3-5-9/h1-5H,6H2,(H,10,11)
InChIKeyKXPYJJNIRSOCAW-UHFFFAOYSA-N
XLogP0.44
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.15
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepin-1-yl)acetic acid?
The IUPAC name of 2-(1,4-diazepin-1-yl)acetic acid (CID 23149431) is 2-(1,4-diazepin-1-yl)acetic acid.
What is the SMILES notation for 2-(1,4-diazepin-1-yl)acetic acid?
The canonical SMILES for 2-(1,4-diazepin-1-yl)acetic acid is O=C(O)CN1C=CC=NC=C1.
What is the InChIKey of 2-(1,4-diazepin-1-yl)acetic acid?
The InChIKey is KXPYJJNIRSOCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O2/c10-7(11)6-9-4-1-2-8-3-5-9/h1-5H,6H2,(H,10,11).
What are the key properties of 2-(1,4-diazepin-1-yl)acetic acid?
2-(1,4-diazepin-1-yl)acetic acid has a molecular weight of 152.15 g/mol, XLogP of 0.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepin-1-yl)acetic acid is sourced from PubChem (CID 23149431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).