4-(4-chloro-2-methylphenoxy)-3-nitrobenzamide

C14H11ClN2O4 — CID 2084491

IUPAC4-(4-chloro-2-methylphenoxy)-3-nitrobenzamide
SMILESCc1cc(Cl)ccc1Oc1ccc(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H11ClN2O4/c1-8-6-10(15)3-5-12(8)21-13-4-2-9(14(16)18)7-11(13)17(19)20/h2-7H,1H3,(H2,16,18)
InChIKeyLOAWZJNCIBRQCZ-UHFFFAOYSA-N
MW306.71 g/mol
LogP3.45
Rot. Bonds4

About 4-(4-chloro-2-methylphenoxy)-3-nitrobenzamide

4-(4-chloro-2-methylphenoxy)-3-nitrobenzamide (PubChem CID 2084491) has the molecular formula C14H11ClN2O4 and a molecular weight of 306.71 g/mol. Its IUPAC name is 4-(4-chloro-2-methylphenoxy)-3-nitrobenzamide.

Molecular Properties

Compound Name4-(4-chloro-2-methylphenoxy)-3-nitrobenzamide
PubChem CID2084491
Molecular FormulaC14H11ClN2O4
Molecular Weight306.71 g/mol
Exact Mass306.04
IUPAC Name4-(4-chloro-2-methylphenoxy)-3-nitrobenzamide
SMILESCc1cc(Cl)ccc1Oc1ccc(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H11ClN2O4/c1-8-6-10(15)3-5-12(8)21-13-4-2-9(14(16)18)7-11(13)17(19)20/h2-7H,1H3,(H2,16,18)
InChIKeyLOAWZJNCIBRQCZ-UHFFFAOYSA-N
XLogP3.45
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.71
LogP ≤ 53.45
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'}

Analyze 4-(4-chloro-2-methylphenoxy)-3-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-methylphenoxy)-3-nitrobenzamide?
The IUPAC name of 4-(4-chloro-2-methylphenoxy)-3-nitrobenzamide (CID 2084491) is 4-(4-chloro-2-methylphenoxy)-3-nitrobenzamide.
What is the SMILES notation for 4-(4-chloro-2-methylphenoxy)-3-nitrobenzamide?
The canonical SMILES for 4-(4-chloro-2-methylphenoxy)-3-nitrobenzamide is Cc1cc(Cl)ccc1Oc1ccc(C(N)=O)cc1[N+](=O)[O-].
What is the InChIKey of 4-(4-chloro-2-methylphenoxy)-3-nitrobenzamide?
The InChIKey is LOAWZJNCIBRQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O4/c1-8-6-10(15)3-5-12(8)21-13-4-2-9(14(16)18)7-11(13)17(19)20/h2-7H,1H3,(H2,16,18).
What are the key properties of 4-(4-chloro-2-methylphenoxy)-3-nitrobenzamide?
4-(4-chloro-2-methylphenoxy)-3-nitrobenzamide has a molecular weight of 306.71 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-methylphenoxy)-3-nitrobenzamide is sourced from PubChem (CID 2084491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).