2-[(3-cyanocyclohepta[b]pyrrol-2-yl)amino]acetic acid

C12H9N3O2 — CID 10421266

IUPAC2-[(3-cyanocyclohepta[b]pyrrol-2-yl)amino]acetic acid
SMILESN#Cc1c2cccccc-2nc1NCC(=O)O
InChIInChI=1S/C12H9N3O2/c13-6-9-8-4-2-1-3-5-10(8)15-12(9)14-7-11(16)17/h1-5H,7H2,(H,14,15)(H,16,17)
InChIKeyWULYTRJRLUWQFW-UHFFFAOYSA-N
MW227.22 g/mol
LogP1.55
Rot. Bonds3

About 2-[(3-cyanocyclohepta[b]pyrrol-2-yl)amino]acetic acid

2-[(3-cyanocyclohepta[b]pyrrol-2-yl)amino]acetic acid (PubChem CID 10421266) has the molecular formula C12H9N3O2 and a molecular weight of 227.22 g/mol. Its IUPAC name is 2-[(3-cyanocyclohepta[b]pyrrol-2-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[(3-cyanocyclohepta[b]pyrrol-2-yl)amino]acetic acid
PubChem CID10421266
Molecular FormulaC12H9N3O2
Molecular Weight227.22 g/mol
Exact Mass227.07
IUPAC Name2-[(3-cyanocyclohepta[b]pyrrol-2-yl)amino]acetic acid
SMILESN#Cc1c2cccccc-2nc1NCC(=O)O
InChIInChI=1S/C12H9N3O2/c13-6-9-8-4-2-1-3-5-10(8)15-12(9)14-7-11(16)17/h1-5H,7H2,(H,14,15)(H,16,17)
InChIKeyWULYTRJRLUWQFW-UHFFFAOYSA-N
XLogP1.55
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyanocyclohepta[b]pyrrol-2-yl)amino]acetic acid?
The IUPAC name of 2-[(3-cyanocyclohepta[b]pyrrol-2-yl)amino]acetic acid (CID 10421266) is 2-[(3-cyanocyclohepta[b]pyrrol-2-yl)amino]acetic acid.
What is the SMILES notation for 2-[(3-cyanocyclohepta[b]pyrrol-2-yl)amino]acetic acid?
The canonical SMILES for 2-[(3-cyanocyclohepta[b]pyrrol-2-yl)amino]acetic acid is N#Cc1c2cccccc-2nc1NCC(=O)O.
What is the InChIKey of 2-[(3-cyanocyclohepta[b]pyrrol-2-yl)amino]acetic acid?
The InChIKey is WULYTRJRLUWQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O2/c13-6-9-8-4-2-1-3-5-10(8)15-12(9)14-7-11(16)17/h1-5H,7H2,(H,14,15)(H,16,17).
What are the key properties of 2-[(3-cyanocyclohepta[b]pyrrol-2-yl)amino]acetic acid?
2-[(3-cyanocyclohepta[b]pyrrol-2-yl)amino]acetic acid has a molecular weight of 227.22 g/mol, XLogP of 1.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyanocyclohepta[b]pyrrol-2-yl)amino]acetic acid is sourced from PubChem (CID 10421266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).