4-(3-methylphenoxy)-3-nitrobenzamide

C14H12N2O4 — CID 2568392

IUPAC4-(3-methylphenoxy)-3-nitrobenzamide
SMILESCc1cccc(Oc2ccc(C(N)=O)cc2[N+](=O)[O-])c1
InChIInChI=1S/C14H12N2O4/c1-9-3-2-4-11(7-9)20-13-6-5-10(14(15)17)8-12(13)16(18)19/h2-8H,1H3,(H2,15,17)
InChIKeyPIUJNDJNODVLOQ-UHFFFAOYSA-N
MW272.26 g/mol
LogP2.79
Rot. Bonds4

About 4-(3-methylphenoxy)-3-nitrobenzamide

4-(3-methylphenoxy)-3-nitrobenzamide (PubChem CID 2568392) has the molecular formula C14H12N2O4 and a molecular weight of 272.26 g/mol. Its IUPAC name is 4-(3-methylphenoxy)-3-nitrobenzamide.

Molecular Properties

Compound Name4-(3-methylphenoxy)-3-nitrobenzamide
PubChem CID2568392
Molecular FormulaC14H12N2O4
Molecular Weight272.26 g/mol
Exact Mass272.08
IUPAC Name4-(3-methylphenoxy)-3-nitrobenzamide
SMILESCc1cccc(Oc2ccc(C(N)=O)cc2[N+](=O)[O-])c1
InChIInChI=1S/C14H12N2O4/c1-9-3-2-4-11(7-9)20-13-6-5-10(14(15)17)8-12(13)16(18)19/h2-8H,1H3,(H2,15,17)
InChIKeyPIUJNDJNODVLOQ-UHFFFAOYSA-N
XLogP2.79
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-(3-methylphenoxy)-3-nitrobenzamide?
The IUPAC name of 4-(3-methylphenoxy)-3-nitrobenzamide (CID 2568392) is 4-(3-methylphenoxy)-3-nitrobenzamide.
What is the SMILES notation for 4-(3-methylphenoxy)-3-nitrobenzamide?
The canonical SMILES for 4-(3-methylphenoxy)-3-nitrobenzamide is Cc1cccc(Oc2ccc(C(N)=O)cc2[N+](=O)[O-])c1.
What is the InChIKey of 4-(3-methylphenoxy)-3-nitrobenzamide?
The InChIKey is PIUJNDJNODVLOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O4/c1-9-3-2-4-11(7-9)20-13-6-5-10(14(15)17)8-12(13)16(18)19/h2-8H,1H3,(H2,15,17).
What are the key properties of 4-(3-methylphenoxy)-3-nitrobenzamide?
4-(3-methylphenoxy)-3-nitrobenzamide has a molecular weight of 272.26 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylphenoxy)-3-nitrobenzamide is sourced from PubChem (CID 2568392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).