4-[2-(3-nitrophenoxy)acetyl]benzonitrile

C15H10N2O4 — CID 60693124

IUPAC4-[2-(3-nitrophenoxy)acetyl]benzonitrile
SMILESN#Cc1ccc(C(=O)COc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C15H10N2O4/c16-9-11-4-6-12(7-5-11)15(18)10-21-14-3-1-2-13(8-14)17(19)20/h1-8H,10H2
InChIKeyDSIQDRMGXQVZIT-UHFFFAOYSA-N
MW282.26 g/mol
LogP2.73
Rot. Bonds5

About 4-[2-(3-nitrophenoxy)acetyl]benzonitrile

4-[2-(3-nitrophenoxy)acetyl]benzonitrile (PubChem CID 60693124) has the molecular formula C15H10N2O4 and a molecular weight of 282.26 g/mol. Its IUPAC name is 4-[2-(3-nitrophenoxy)acetyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(3-nitrophenoxy)acetyl]benzonitrile
PubChem CID60693124
Molecular FormulaC15H10N2O4
Molecular Weight282.26 g/mol
Exact Mass282.06
IUPAC Name4-[2-(3-nitrophenoxy)acetyl]benzonitrile
SMILESN#Cc1ccc(C(=O)COc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C15H10N2O4/c16-9-11-4-6-12(7-5-11)15(18)10-21-14-3-1-2-13(8-14)17(19)20/h1-8H,10H2
InChIKeyDSIQDRMGXQVZIT-UHFFFAOYSA-N
XLogP2.73
TPSA93.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 52.73
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

4-[2-(3-nitrophenoxy)ethoxy]benzonitrile
CID 27015053
3-[2-(4-methyl-3-nitrophenyl)-2-oxoethoxy]benzonitrile
CID 7964049
1-(2,6-difluorophenyl)-2-(3-nitrophenoxy)ethanone
CID 60662380
3-[4-(3-nitrophenoxy)butoxy]benzonitrile
CID 125468946
1-(3-methoxyphenyl)-2-(4-nitrophenoxy)ethanone
CID 898904
4-[2-(3-nitrophenoxy)ethoxy]benzoic acid
CID 20991529
4-[2-(3,4-difluorophenoxy)acetyl]benzonitrile
CID 43612525
2-(3-nitrophenoxy)-1-(1H-pyrrol-2-yl)ethanone
CID 27015921
3-methyl-4-[(3-nitrophenoxy)methyl]benzonitrile
CID 114481581
N,N-bis(2-cyanoethyl)-2-(3-nitrophenoxy)acetamide
CID 32698814
2-(3,4-difluorophenoxy)-1-(4-nitrophenyl)ethanone
CID 43612540
2-(3,4-dichlorophenoxy)-1-(3-nitrophenyl)ethanone
CID 18184732

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-nitrophenoxy)acetyl]benzonitrile?
The IUPAC name of 4-[2-(3-nitrophenoxy)acetyl]benzonitrile (CID 60693124) is 4-[2-(3-nitrophenoxy)acetyl]benzonitrile.
What is the SMILES notation for 4-[2-(3-nitrophenoxy)acetyl]benzonitrile?
The canonical SMILES for 4-[2-(3-nitrophenoxy)acetyl]benzonitrile is N#Cc1ccc(C(=O)COc2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-[2-(3-nitrophenoxy)acetyl]benzonitrile?
The InChIKey is DSIQDRMGXQVZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O4/c16-9-11-4-6-12(7-5-11)15(18)10-21-14-3-1-2-13(8-14)17(19)20/h1-8H,10H2.
What are the key properties of 4-[2-(3-nitrophenoxy)acetyl]benzonitrile?
4-[2-(3-nitrophenoxy)acetyl]benzonitrile has a molecular weight of 282.26 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-nitrophenoxy)acetyl]benzonitrile is sourced from PubChem (CID 60693124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).