3-nitro-4-(4-propanoylphenoxy)benzamide

C16H14N2O5 — CID 2087627

IUPAC3-nitro-4-(4-propanoylphenoxy)benzamide
SMILESCCC(=O)c1ccc(Oc2ccc(C(N)=O)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H14N2O5/c1-2-14(19)10-3-6-12(7-4-10)23-15-8-5-11(16(17)20)9-13(15)18(21)22/h3-9H,2H2,1H3,(H2,17,20)
InChIKeyVQKQLSFRFFJTSR-UHFFFAOYSA-N
MW314.30 g/mol
LogP3.08
Rot. Bonds6

About 3-nitro-4-(4-propanoylphenoxy)benzamide

3-nitro-4-(4-propanoylphenoxy)benzamide (PubChem CID 2087627) has the molecular formula C16H14N2O5 and a molecular weight of 314.30 g/mol. Its IUPAC name is 3-nitro-4-(4-propanoylphenoxy)benzamide.

Molecular Properties

Compound Name3-nitro-4-(4-propanoylphenoxy)benzamide
PubChem CID2087627
Molecular FormulaC16H14N2O5
Molecular Weight314.30 g/mol
Exact Mass314.09
IUPAC Name3-nitro-4-(4-propanoylphenoxy)benzamide
SMILESCCC(=O)c1ccc(Oc2ccc(C(N)=O)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H14N2O5/c1-2-14(19)10-3-6-12(7-4-10)23-15-8-5-11(16(17)20)9-13(15)18(21)22/h3-9H,2H2,1H3,(H2,17,20)
InChIKeyVQKQLSFRFFJTSR-UHFFFAOYSA-N
XLogP3.08
TPSA112.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 53.08
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-(4-propanoylphenoxy)benzamide?
The IUPAC name of 3-nitro-4-(4-propanoylphenoxy)benzamide (CID 2087627) is 3-nitro-4-(4-propanoylphenoxy)benzamide.
What is the SMILES notation for 3-nitro-4-(4-propanoylphenoxy)benzamide?
The canonical SMILES for 3-nitro-4-(4-propanoylphenoxy)benzamide is CCC(=O)c1ccc(Oc2ccc(C(N)=O)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 3-nitro-4-(4-propanoylphenoxy)benzamide?
The InChIKey is VQKQLSFRFFJTSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O5/c1-2-14(19)10-3-6-12(7-4-10)23-15-8-5-11(16(17)20)9-13(15)18(21)22/h3-9H,2H2,1H3,(H2,17,20).
What are the key properties of 3-nitro-4-(4-propanoylphenoxy)benzamide?
3-nitro-4-(4-propanoylphenoxy)benzamide has a molecular weight of 314.30 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-(4-propanoylphenoxy)benzamide is sourced from PubChem (CID 2087627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).