3-(2-aminophenyl)-3-oxopropanenitrile

C9H8N2O — CID 15723623

IUPAC3-(2-aminophenyl)-3-oxopropanenitrile
SMILESN#CCC(=O)c1ccccc1N
InChIInChI=1S/C9H8N2O/c10-6-5-9(12)7-3-1-2-4-8(7)11/h1-4H,5,11H2
InChIKeyJGVQMDVZPXXSEW-UHFFFAOYSA-N
MW160.18 g/mol
LogP1.37
Rot. Bonds2

About 3-(2-aminophenyl)-3-oxopropanenitrile

3-(2-aminophenyl)-3-oxopropanenitrile (PubChem CID 15723623) has the molecular formula C9H8N2O and a molecular weight of 160.18 g/mol. Its IUPAC name is 3-(2-aminophenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(2-aminophenyl)-3-oxopropanenitrile
PubChem CID15723623
Molecular FormulaC9H8N2O
Molecular Weight160.18 g/mol
Exact Mass160.06
IUPAC Name3-(2-aminophenyl)-3-oxopropanenitrile
SMILESN#CCC(=O)c1ccccc1N
InChIInChI=1S/C9H8N2O/c10-6-5-9(12)7-3-1-2-4-8(7)11/h1-4H,5,11H2
InChIKeyJGVQMDVZPXXSEW-UHFFFAOYSA-N
XLogP1.37
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.18
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-aminophenyl)but-3-yn-1-one
CID 64831983
2-amino-N'-(2-cyanoacetyl)benzohydrazide
CID 130018027
1-(6-amino(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-2-chloro(1,2-13C2)ethanone
CID 169433412
3-(4-bromonaphthalen-1-yl)-3-oxopropanenitrile
CID 11832579
CID 88763605
CID 88763605
3-(2-amino-6-bromo-3-pyridinyl)-3-oxopropanenitrile
CID 154649475
4-[2-(2-cyanoacetyl)phenyl]but-3-ynenitrile
CID 170475485
2-aminobenzoic acid;hydrate
CID 70144361
3-[2-(3-hydroxyprop-1-enyl)phenyl]-3-oxopropanenitrile
CID 169453908
4-(2-aminophenyl)-2,4-dioxobutanoic acid
CID 472
5-(2-aminophenyl)-5-oxopentanoic acid
CID 14382100
4-amino-1-(2-aminophenyl)butan-1-one
CID 54530410

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenyl)-3-oxopropanenitrile?
The IUPAC name of 3-(2-aminophenyl)-3-oxopropanenitrile (CID 15723623) is 3-(2-aminophenyl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(2-aminophenyl)-3-oxopropanenitrile?
The canonical SMILES for 3-(2-aminophenyl)-3-oxopropanenitrile is N#CCC(=O)c1ccccc1N.
What is the InChIKey of 3-(2-aminophenyl)-3-oxopropanenitrile?
The InChIKey is JGVQMDVZPXXSEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O/c10-6-5-9(12)7-3-1-2-4-8(7)11/h1-4H,5,11H2.
What are the key properties of 3-(2-aminophenyl)-3-oxopropanenitrile?
3-(2-aminophenyl)-3-oxopropanenitrile has a molecular weight of 160.18 g/mol, XLogP of 1.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminophenyl)-3-oxopropanenitrile is sourced from PubChem (CID 15723623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).