2-[[cyano(1H-pyrrol-2-yl)methyl]amino]acetic acid

C8H9N3O2 — CID 84816486

IUPAC2-[[cyano(1H-pyrrol-2-yl)methyl]amino]acetic acid
SMILESN#CC(NCC(=O)O)c1ccc[nH]1
InChIInChI=1S/C8H9N3O2/c9-4-7(11-5-8(12)13)6-2-1-3-10-6/h1-3,7,10-11H,5H2,(H,12,13)
InChIKeyOQTKXGDRVGWHLJ-UHFFFAOYSA-N
MW179.18 g/mol
LogP0.25
Rot. Bonds4

About 2-[[cyano(1H-pyrrol-2-yl)methyl]amino]acetic acid

2-[[cyano(1H-pyrrol-2-yl)methyl]amino]acetic acid (PubChem CID 84816486) has the molecular formula C8H9N3O2 and a molecular weight of 179.18 g/mol. Its IUPAC name is 2-[[cyano(1H-pyrrol-2-yl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[cyano(1H-pyrrol-2-yl)methyl]amino]acetic acid
PubChem CID84816486
Molecular FormulaC8H9N3O2
Molecular Weight179.18 g/mol
Exact Mass179.07
IUPAC Name2-[[cyano(1H-pyrrol-2-yl)methyl]amino]acetic acid
SMILESN#CC(NCC(=O)O)c1ccc[nH]1
InChIInChI=1S/C8H9N3O2/c9-4-7(11-5-8(12)13)6-2-1-3-10-6/h1-3,7,10-11H,5H2,(H,12,13)
InChIKeyOQTKXGDRVGWHLJ-UHFFFAOYSA-N
XLogP0.25
TPSA88.91 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.18
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(ethylamino)-2-(1H-pyrrol-2-yl)acetonitrile
CID 84816713
2-(carboxymethylamino)-2-(1H-pyrrol-2-yl)acetic acid
CID 84748073
2-(3-methylbutylamino)-2-(1H-pyrrol-2-yl)acetonitrile
CID 84817813
2-[[cyano(1H-indol-3-yl)methyl]amino]acetic acid
CID 84816490
2-[[cyano-(3-hydroxyphenyl)methyl]amino]acetic acid
CID 84816456
2-[[cyano-(2-nitrophenyl)methyl]amino]acetic acid
CID 84816495
2-(cyclopentylamino)-2-(1H-pyrrol-2-yl)acetonitrile
CID 84816919
3-[[carboxy(1H-pyrrol-2-yl)methyl]amino]propanoic acid
CID 84748110
2-[[cyano-(3-ethoxy-2-hydroxyphenyl)methyl]amino]acetic acid
CID 84816458
2-[[cyano-(1-phenyltriazol-4-yl)methyl]amino]acetic acid
CID 170320278
3-[[cyano(1H-imidazol-5-yl)methyl]amino]propanoic acid
CID 84817550
2-[[(5-bromo-1,3-benzoxazol-2-yl)-cyanomethyl]amino]acetic acid
CID 170320280

Frequently Asked Questions

What is the IUPAC name of 2-[[cyano(1H-pyrrol-2-yl)methyl]amino]acetic acid?
The IUPAC name of 2-[[cyano(1H-pyrrol-2-yl)methyl]amino]acetic acid (CID 84816486) is 2-[[cyano(1H-pyrrol-2-yl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[[cyano(1H-pyrrol-2-yl)methyl]amino]acetic acid?
The canonical SMILES for 2-[[cyano(1H-pyrrol-2-yl)methyl]amino]acetic acid is N#CC(NCC(=O)O)c1ccc[nH]1.
What is the InChIKey of 2-[[cyano(1H-pyrrol-2-yl)methyl]amino]acetic acid?
The InChIKey is OQTKXGDRVGWHLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O2/c9-4-7(11-5-8(12)13)6-2-1-3-10-6/h1-3,7,10-11H,5H2,(H,12,13).
What are the key properties of 2-[[cyano(1H-pyrrol-2-yl)methyl]amino]acetic acid?
2-[[cyano(1H-pyrrol-2-yl)methyl]amino]acetic acid has a molecular weight of 179.18 g/mol, XLogP of 0.25, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[cyano(1H-pyrrol-2-yl)methyl]amino]acetic acid is sourced from PubChem (CID 84816486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).