3-iminoisoindol-1-amine;2-phenoxyacetic acid

C16H15N3O3 — CID 70201517

IUPAC3-iminoisoindol-1-amine;2-phenoxyacetic acid
SMILESO=C(O)COc1ccccc1.[H]/N=C1\N=C(N)c2ccccc21
InChIInChI=1S/C8H7N3.C8H8O3/c9-7-5-3-1-2-4-6(5)8(10)11-7;9-8(10)6-11-7-4-2-1-3-5-7/h1-4H,(H3,9,10,11);1-5H,6H2,(H,9,10)
InChIKeyUTOJQNOVIINTCP-UHFFFAOYSA-N
MW297.31 g/mol
LogP1.88
Rot. Bonds3

About 3-iminoisoindol-1-amine;2-phenoxyacetic acid

3-iminoisoindol-1-amine;2-phenoxyacetic acid (PubChem CID 70201517) has the molecular formula C16H15N3O3 and a molecular weight of 297.31 g/mol. Its IUPAC name is 3-iminoisoindol-1-amine;2-phenoxyacetic acid.

Molecular Properties

Compound Name3-iminoisoindol-1-amine;2-phenoxyacetic acid
PubChem CID70201517
Molecular FormulaC16H15N3O3
Molecular Weight297.31 g/mol
Exact Mass297.11
IUPAC Name3-iminoisoindol-1-amine;2-phenoxyacetic acid
SMILESO=C(O)COc1ccccc1.[H]/N=C1\N=C(N)c2ccccc21
InChIInChI=1S/C8H7N3.C8H8O3/c9-7-5-3-1-2-4-6(5)8(10)11-7;9-8(10)6-11-7-4-2-1-3-5-7/h1-4H,(H3,9,10,11);1-5H,6H2,(H,9,10)
InChIKeyUTOJQNOVIINTCP-UHFFFAOYSA-N
XLogP1.88
TPSA108.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-phenoxyacetic acid;titanium
CID 174896747
magnesium;hydride;2-phenoxyacetic acid
CID 173069745
chloromethane;2-phenoxyacetic acid
CID 157255542
ethane-1,2-diol;2-phenoxyacetic acid
CID 86738206
naphthalene;2-phenoxyacetic acid
CID 175275275
2-phenoxyacetic acid;piperazine
CID 54610102
2-[4-(2-hydroxyphenyl)phenoxy]acetic acid
CID 10776663
potassium;hydride;2-phenoxyacetamide
CID 175513799
2-phenoxyacetic acid;phenyl acetate
CID 160680696
2-phenazin-2-yloxyacetic acid
CID 97034009
1,1'-biphenyl;2-phenoxyacetamide
CID 160961256
2-[3-(2-fluorophenyl)phenoxy]acetic acid
CID 39349094

Frequently Asked Questions

What is the IUPAC name of 3-iminoisoindol-1-amine;2-phenoxyacetic acid?
The IUPAC name of 3-iminoisoindol-1-amine;2-phenoxyacetic acid (CID 70201517) is 3-iminoisoindol-1-amine;2-phenoxyacetic acid.
What is the SMILES notation for 3-iminoisoindol-1-amine;2-phenoxyacetic acid?
The canonical SMILES for 3-iminoisoindol-1-amine;2-phenoxyacetic acid is O=C(O)COc1ccccc1.[H]/N=C1\N=C(N)c2ccccc21.
What is the InChIKey of 3-iminoisoindol-1-amine;2-phenoxyacetic acid?
The InChIKey is UTOJQNOVIINTCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3.C8H8O3/c9-7-5-3-1-2-4-6(5)8(10)11-7;9-8(10)6-11-7-4-2-1-3-5-7/h1-4H,(H3,9,10,11);1-5H,6H2,(H,9,10).
What are the key properties of 3-iminoisoindol-1-amine;2-phenoxyacetic acid?
3-iminoisoindol-1-amine;2-phenoxyacetic acid has a molecular weight of 297.31 g/mol, XLogP of 1.88, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iminoisoindol-1-amine;2-phenoxyacetic acid is sourced from PubChem (CID 70201517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).