2-(2-acetyl-4-nitrophenoxy)propanenitrile

C11H10N2O4 — CID 116541633

IUPAC2-(2-acetyl-4-nitrophenoxy)propanenitrile
SMILESCC(=O)c1cc([N+](=O)[O-])ccc1OC(C)C#N
InChIInChI=1S/C11H10N2O4/c1-7(6-12)17-11-4-3-9(13(15)16)5-10(11)8(2)14/h3-5,7H,1-2H3
InChIKeyLNXROQHQVBZVMO-UHFFFAOYSA-N
MW234.21 g/mol
LogP2.09
Rot. Bonds4

About 2-(2-acetyl-4-nitrophenoxy)propanenitrile

2-(2-acetyl-4-nitrophenoxy)propanenitrile (PubChem CID 116541633) has the molecular formula C11H10N2O4 and a molecular weight of 234.21 g/mol. Its IUPAC name is 2-(2-acetyl-4-nitrophenoxy)propanenitrile.

Molecular Properties

Compound Name2-(2-acetyl-4-nitrophenoxy)propanenitrile
PubChem CID116541633
Molecular FormulaC11H10N2O4
Molecular Weight234.21 g/mol
Exact Mass234.06
IUPAC Name2-(2-acetyl-4-nitrophenoxy)propanenitrile
SMILESCC(=O)c1cc([N+](=O)[O-])ccc1OC(C)C#N
InChIInChI=1S/C11H10N2O4/c1-7(6-12)17-11-4-3-9(13(15)16)5-10(11)8(2)14/h3-5,7H,1-2H3
InChIKeyLNXROQHQVBZVMO-UHFFFAOYSA-N
XLogP2.09
TPSA93.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.21
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-acetyl-4-nitrophenoxy)-N,N-dimethylpropanamide
CID 116541587
(2R)-2-(2-methoxy-5-nitrophenoxy)propanenitrile
CID 8946929
2-(2-acetyl-4-nitrophenoxy)pentanoic acid
CID 116541638
1-[2-(2-methoxyethoxy)-5-nitrophenyl]ethanone
CID 62872855
propan-2-yl 2-methoxy-5-nitrobenzoate
CID 112722997
5-nitro-N-(4-nitrophenyl)-2-propan-2-yloxybenzamide
CID 139678197
O-(2-acetyl-4-nitrophenyl) N,N-dimethylcarbamothioate
CID 72735076
2-[2-(3-nitrophenyl)phenoxy]propanenitrile
CID 11391514
(2S)-2-[2-(3-nitrophenyl)phenoxy]propanenitrile
CID 129382605
1-[2-(2-bromo-4-methylphenoxy)-5-nitrophenyl]ethanone
CID 62871942
1-[2-(3-methoxyphenoxy)-5-nitrophenyl]ethanone
CID 62873224
1-[5-nitro-2-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]ethanone
CID 116801632

Frequently Asked Questions

What is the IUPAC name of 2-(2-acetyl-4-nitrophenoxy)propanenitrile?
The IUPAC name of 2-(2-acetyl-4-nitrophenoxy)propanenitrile (CID 116541633) is 2-(2-acetyl-4-nitrophenoxy)propanenitrile.
What is the SMILES notation for 2-(2-acetyl-4-nitrophenoxy)propanenitrile?
The canonical SMILES for 2-(2-acetyl-4-nitrophenoxy)propanenitrile is CC(=O)c1cc([N+](=O)[O-])ccc1OC(C)C#N.
What is the InChIKey of 2-(2-acetyl-4-nitrophenoxy)propanenitrile?
The InChIKey is LNXROQHQVBZVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O4/c1-7(6-12)17-11-4-3-9(13(15)16)5-10(11)8(2)14/h3-5,7H,1-2H3.
What are the key properties of 2-(2-acetyl-4-nitrophenoxy)propanenitrile?
2-(2-acetyl-4-nitrophenoxy)propanenitrile has a molecular weight of 234.21 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetyl-4-nitrophenoxy)propanenitrile is sourced from PubChem (CID 116541633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).