5-amino-2-(3-oxoprop-1-enyl)benzonitrile

C10H8N2O — CID 169459046

IUPAC5-amino-2-(3-oxoprop-1-enyl)benzonitrile
SMILESN#Cc1cc(N)ccc1C=CC=O
InChIInChI=1S/C10H8N2O/c11-7-9-6-10(12)4-3-8(9)2-1-5-13/h1-6H,12H2
InChIKeyCCGAYDWFKXFCEG-UHFFFAOYSA-N
MW172.19 g/mol
LogP1.35
Rot. Bonds2

About 5-amino-2-(3-oxoprop-1-enyl)benzonitrile

5-amino-2-(3-oxoprop-1-enyl)benzonitrile (PubChem CID 169459046) has the molecular formula C10H8N2O and a molecular weight of 172.19 g/mol. Its IUPAC name is 5-amino-2-(3-oxoprop-1-enyl)benzonitrile.

Molecular Properties

Compound Name5-amino-2-(3-oxoprop-1-enyl)benzonitrile
PubChem CID169459046
Molecular FormulaC10H8N2O
Molecular Weight172.19 g/mol
Exact Mass172.06
IUPAC Name5-amino-2-(3-oxoprop-1-enyl)benzonitrile
SMILESN#Cc1cc(N)ccc1C=CC=O
InChIInChI=1S/C10H8N2O/c11-7-9-6-10(12)4-3-8(9)2-1-5-13/h1-6H,12H2
InChIKeyCCGAYDWFKXFCEG-UHFFFAOYSA-N
XLogP1.35
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.19
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-3-oxoprop-1-enyl]benzonitrile
CID 19823346
5-amino-2-[2-(4-chlorophenyl)ethenyl]benzonitrile
CID 154087264
N-[4-[2-(4-amino-2-cyanophenyl)ethenyl]phenyl]acetamide
CID 163975172
(Z)-3-[4-amino-2-(dimethylamino)phenyl]prop-2-enal;ethane
CID 176996851
4-amino-2-(4-oxobut-1-enyl)benzonitrile
CID 170481821
3-[5-amino-2-(trifluoromethyl)phenyl]prop-2-enal
CID 169459602
3-(5-amino-2-cyanophenyl)prop-2-enamide
CID 169481742
3-(5-amino-2-phenylphenyl)prop-2-enal
CID 91351132
5-amino-2-nitrobenzonitrile
CID 53400683
4-amino-2-(4-aminobut-1-enyl)benzonitrile
CID 170486906
3-(4-acetyl-2-aminophenyl)prop-2-enal
CID 169459463
4-amino-2-(4-bromobut-1-enyl)benzonitrile
CID 170497406

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(3-oxoprop-1-enyl)benzonitrile?
The IUPAC name of 5-amino-2-(3-oxoprop-1-enyl)benzonitrile (CID 169459046) is 5-amino-2-(3-oxoprop-1-enyl)benzonitrile.
What is the SMILES notation for 5-amino-2-(3-oxoprop-1-enyl)benzonitrile?
The canonical SMILES for 5-amino-2-(3-oxoprop-1-enyl)benzonitrile is N#Cc1cc(N)ccc1C=CC=O.
What is the InChIKey of 5-amino-2-(3-oxoprop-1-enyl)benzonitrile?
The InChIKey is CCGAYDWFKXFCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O/c11-7-9-6-10(12)4-3-8(9)2-1-5-13/h1-6H,12H2.
What are the key properties of 5-amino-2-(3-oxoprop-1-enyl)benzonitrile?
5-amino-2-(3-oxoprop-1-enyl)benzonitrile has a molecular weight of 172.19 g/mol, XLogP of 1.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(3-oxoprop-1-enyl)benzonitrile is sourced from PubChem (CID 169459046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).