2-(3-amino-5-propanoylphenyl)acetonitrile

C11H12N2O — CID 131010986

IUPAC2-(3-amino-5-propanoylphenyl)acetonitrile
SMILESCCC(=O)c1cc(N)cc(CC#N)c1
InChIInChI=1S/C11H12N2O/c1-2-11(14)9-5-8(3-4-12)6-10(13)7-9/h5-7H,2-3,13H2,1H3
InChIKeyDXZYIFRBRIXVSR-UHFFFAOYSA-N
MW188.23 g/mol
LogP1.93
Rot. Bonds3

About 2-(3-amino-5-propanoylphenyl)acetonitrile

2-(3-amino-5-propanoylphenyl)acetonitrile (PubChem CID 131010986) has the molecular formula C11H12N2O and a molecular weight of 188.23 g/mol. Its IUPAC name is 2-(3-amino-5-propanoylphenyl)acetonitrile.

Molecular Properties

Compound Name2-(3-amino-5-propanoylphenyl)acetonitrile
PubChem CID131010986
Molecular FormulaC11H12N2O
Molecular Weight188.23 g/mol
Exact Mass188.09
IUPAC Name2-(3-amino-5-propanoylphenyl)acetonitrile
SMILESCCC(=O)c1cc(N)cc(CC#N)c1
InChIInChI=1S/C11H12N2O/c1-2-11(14)9-5-8(3-4-12)6-10(13)7-9/h5-7H,2-3,13H2,1H3
InChIKeyDXZYIFRBRIXVSR-UHFFFAOYSA-N
XLogP1.93
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 51.93
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-[3-amino-5-(bromomethyl)phenyl]propan-1-one
CID 130839562
1-(3-amino-5-methylphenyl)propan-1-one
CID 123760774
1-(3-amino-5-methylsulfanylphenyl)propan-1-one
CID 131194880
1-(3-aminophenyl)propan-1-one;propane
CID 145257024
ethyl 3-(cyanomethyl)-5-(dimethylcarbamoyl)benzoate
CID 58966763
1-(4-aminophenyl)propan-1-one
CID 6270
3-(cyanomethyl)-N-propylbenzamide
CID 82178980
5-(cyanomethyl)pyridine-3-carboxamide
CID 90699791
1-[3-[(3-aminophenyl)methoxy]phenyl]propan-1-one
CID 174428034
3-(cyanomethyl)benzohydrazide
CID 68715824
1-[3,5-bis(sulfanyl)phenyl]propan-1-one
CID 118852624
nitro 3-amino-5-ethylbenzoate
CID 175244471

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-5-propanoylphenyl)acetonitrile?
The IUPAC name of 2-(3-amino-5-propanoylphenyl)acetonitrile (CID 131010986) is 2-(3-amino-5-propanoylphenyl)acetonitrile.
What is the SMILES notation for 2-(3-amino-5-propanoylphenyl)acetonitrile?
The canonical SMILES for 2-(3-amino-5-propanoylphenyl)acetonitrile is CCC(=O)c1cc(N)cc(CC#N)c1.
What is the InChIKey of 2-(3-amino-5-propanoylphenyl)acetonitrile?
The InChIKey is DXZYIFRBRIXVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O/c1-2-11(14)9-5-8(3-4-12)6-10(13)7-9/h5-7H,2-3,13H2,1H3.
What are the key properties of 2-(3-amino-5-propanoylphenyl)acetonitrile?
2-(3-amino-5-propanoylphenyl)acetonitrile has a molecular weight of 188.23 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-5-propanoylphenyl)acetonitrile is sourced from PubChem (CID 131010986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).