2-[4-(4-cyano-2-nitrophenoxy)phenoxy]propanamide

C16H13N3O5 — CID 133330261

IUPAC2-[4-(4-cyano-2-nitrophenoxy)phenoxy]propanamide
SMILESCC(Oc1ccc(Oc2ccc(C#N)cc2[N+](=O)[O-])cc1)C(N)=O
InChIInChI=1S/C16H13N3O5/c1-10(16(18)20)23-12-3-5-13(6-4-12)24-15-7-2-11(9-17)8-14(15)19(21)22/h2-8,10H,1H3,(H2,18,20)
InChIKeyHBZLJNBNFSVROY-UHFFFAOYSA-N
MW327.30 g/mol
LogP2.51
Rot. Bonds6

About 2-[4-(4-cyano-2-nitrophenoxy)phenoxy]propanamide

2-[4-(4-cyano-2-nitrophenoxy)phenoxy]propanamide (PubChem CID 133330261) has the molecular formula C16H13N3O5 and a molecular weight of 327.30 g/mol. Its IUPAC name is 2-[4-(4-cyano-2-nitrophenoxy)phenoxy]propanamide.

Molecular Properties

Compound Name2-[4-(4-cyano-2-nitrophenoxy)phenoxy]propanamide
PubChem CID133330261
Molecular FormulaC16H13N3O5
Molecular Weight327.30 g/mol
Exact Mass327.09
IUPAC Name2-[4-(4-cyano-2-nitrophenoxy)phenoxy]propanamide
SMILESCC(Oc1ccc(Oc2ccc(C#N)cc2[N+](=O)[O-])cc1)C(N)=O
InChIInChI=1S/C16H13N3O5/c1-10(16(18)20)23-12-3-5-13(6-4-12)24-15-7-2-11(9-17)8-14(15)19(21)22/h2-8,10H,1H3,(H2,18,20)
InChIKeyHBZLJNBNFSVROY-UHFFFAOYSA-N
XLogP2.51
TPSA128.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.30
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(4-cyano-2-nitrophenoxy)propanamide
CID 47449451
2-[4-(2-cyano-4-nitrophenoxy)phenoxy]propanamide
CID 133330266
4-[4-(1-hydroxyethyl)phenoxy]-3-nitrobenzonitrile
CID 60723698
methyl 2-[4-(4-chloro-2-nitrophenoxy)phenoxy]propanoate
CID 12883849
4-(4-cyano-3-methylphenoxy)-3-nitrobenzonitrile
CID 81273442
4-[(6-acetyl-3-pyridinyl)oxy]-3-nitrobenzonitrile
CID 83118833
ethyl 2-[4-(4-cyano-N-methyl-2-nitroanilino)phenoxy]propanoate
CID 70527795
4-[4-(2-methylbutan-2-yl)phenoxy]-3-nitrobenzonitrile
CID 18207680
4-[4-chloro-3-(4-cyano-2-nitrophenoxy)phenoxy]-3-nitrobenzonitrile
CID 23961758
2-(4-cyano-2-nitrophenoxy)-N-(methylcarbamoyl)propanamide
CID 115595440
4-[4-(1,3-dithiolan-2-yl)phenoxy]-3-nitrobenzonitrile
CID 2743410
4-(4-chloro-3-ethylphenoxy)-3-nitrobenzonitrile
CID 16960381

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-cyano-2-nitrophenoxy)phenoxy]propanamide?
The IUPAC name of 2-[4-(4-cyano-2-nitrophenoxy)phenoxy]propanamide (CID 133330261) is 2-[4-(4-cyano-2-nitrophenoxy)phenoxy]propanamide.
What is the SMILES notation for 2-[4-(4-cyano-2-nitrophenoxy)phenoxy]propanamide?
The canonical SMILES for 2-[4-(4-cyano-2-nitrophenoxy)phenoxy]propanamide is CC(Oc1ccc(Oc2ccc(C#N)cc2[N+](=O)[O-])cc1)C(N)=O.
What is the InChIKey of 2-[4-(4-cyano-2-nitrophenoxy)phenoxy]propanamide?
The InChIKey is HBZLJNBNFSVROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O5/c1-10(16(18)20)23-12-3-5-13(6-4-12)24-15-7-2-11(9-17)8-14(15)19(21)22/h2-8,10H,1H3,(H2,18,20).
What are the key properties of 2-[4-(4-cyano-2-nitrophenoxy)phenoxy]propanamide?
2-[4-(4-cyano-2-nitrophenoxy)phenoxy]propanamide has a molecular weight of 327.30 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-cyano-2-nitrophenoxy)phenoxy]propanamide is sourced from PubChem (CID 133330261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).