3-(4-acetyl-2-nitrophenyl)prop-2-enenitrile

C11H8N2O3 — CID 169484244

IUPAC3-(4-acetyl-2-nitrophenyl)prop-2-enenitrile
SMILESCC(=O)c1ccc(C=CC#N)c([N+](=O)[O-])c1
InChIInChI=1S/C11H8N2O3/c1-8(14)10-5-4-9(3-2-6-12)11(7-10)13(15)16/h2-5,7H,1H3
InChIKeyCEHJTZAJDICXQV-UHFFFAOYSA-N
MW216.20 g/mol
LogP2.33
Rot. Bonds3

About 3-(4-acetyl-2-nitrophenyl)prop-2-enenitrile

3-(4-acetyl-2-nitrophenyl)prop-2-enenitrile (PubChem CID 169484244) has the molecular formula C11H8N2O3 and a molecular weight of 216.20 g/mol. Its IUPAC name is 3-(4-acetyl-2-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(4-acetyl-2-nitrophenyl)prop-2-enenitrile
PubChem CID169484244
Molecular FormulaC11H8N2O3
Molecular Weight216.20 g/mol
Exact Mass216.05
IUPAC Name3-(4-acetyl-2-nitrophenyl)prop-2-enenitrile
SMILESCC(=O)c1ccc(C=CC#N)c([N+](=O)[O-])c1
InChIInChI=1S/C11H8N2O3/c1-8(14)10-5-4-9(3-2-6-12)11(7-10)13(15)16/h2-5,7H,1H3
InChIKeyCEHJTZAJDICXQV-UHFFFAOYSA-N
XLogP2.33
TPSA84.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.20
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(2-cyanoethenyl)-3-nitrobenzoate
CID 75108335
ethyl 4-(2-cyanoethenyl)-3-nitrobenzoate
CID 169484305
1-[4-(4-hydroxybut-1-enyl)-3-nitrophenyl]ethanone
CID 170477451
methyl 3-(2-cyanoethenyl)-4-nitrobenzoate
CID 75108336
sodium 4-acetyl-2-nitrophenolate
CID 158587086
(Z)-3-(4-acetylphenyl)prop-2-enenitrile
CID 45085761
methyl 4-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-nitrobenzoate
CID 15330582
methyl 4-[(Z)-3-cyano-2-methylprop-1-enyl]-3-nitrobenzoate
CID 142430862
ethyl 4-[2-(4-ethoxycarbonyl-2-nitrophenyl)ethenyl]-3-nitrobenzoate
CID 72742113
(E)-3-(2,5-difluoro-4-nitrophenyl)prop-2-enenitrile
CID 142393352
1-(4-hydrazinyl-3-nitrophenyl)ethanone
CID 54491853
5-acetyl-2-amino-3-nitrobenzonitrile
CID 171013852

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetyl-2-nitrophenyl)prop-2-enenitrile?
The IUPAC name of 3-(4-acetyl-2-nitrophenyl)prop-2-enenitrile (CID 169484244) is 3-(4-acetyl-2-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for 3-(4-acetyl-2-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for 3-(4-acetyl-2-nitrophenyl)prop-2-enenitrile is CC(=O)c1ccc(C=CC#N)c([N+](=O)[O-])c1.
What is the InChIKey of 3-(4-acetyl-2-nitrophenyl)prop-2-enenitrile?
The InChIKey is CEHJTZAJDICXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O3/c1-8(14)10-5-4-9(3-2-6-12)11(7-10)13(15)16/h2-5,7H,1H3.
What are the key properties of 3-(4-acetyl-2-nitrophenyl)prop-2-enenitrile?
3-(4-acetyl-2-nitrophenyl)prop-2-enenitrile has a molecular weight of 216.20 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetyl-2-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 169484244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).