N-(2-methoxyphenyl)-2,4-dinitrobenzamide

C14H11N3O6 — CID 3672610

IUPACN-(2-methoxyphenyl)-2,4-dinitrobenzamide
SMILESCOc1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C14H11N3O6/c1-23-13-5-3-2-4-11(13)15-14(18)10-7-6-9(16(19)20)8-12(10)17(21)22/h2-8H,1H3,(H,15,18)
InChIKeyXAUYKEJTKUTLSM-UHFFFAOYSA-N
MW317.26 g/mol
LogP2.76
Rot. Bonds5

About N-(2-methoxyphenyl)-2,4-dinitrobenzamide

N-(2-methoxyphenyl)-2,4-dinitrobenzamide (PubChem CID 3672610) has the molecular formula C14H11N3O6 and a molecular weight of 317.26 g/mol. Its IUPAC name is N-(2-methoxyphenyl)-2,4-dinitrobenzamide.

Molecular Properties

Compound NameN-(2-methoxyphenyl)-2,4-dinitrobenzamide
PubChem CID3672610
Molecular FormulaC14H11N3O6
Molecular Weight317.26 g/mol
Exact Mass317.06
IUPAC NameN-(2-methoxyphenyl)-2,4-dinitrobenzamide
SMILESCOc1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C14H11N3O6/c1-23-13-5-3-2-4-11(13)15-14(18)10-7-6-9(16(19)20)8-12(10)17(21)22/h2-8H,1H3,(H,15,18)
InChIKeyXAUYKEJTKUTLSM-UHFFFAOYSA-N
XLogP2.76
TPSA124.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.26
LogP ≤ 52.76
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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Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyphenyl)-2,4-dinitrobenzamide?
The IUPAC name of N-(2-methoxyphenyl)-2,4-dinitrobenzamide (CID 3672610) is N-(2-methoxyphenyl)-2,4-dinitrobenzamide.
What is the SMILES notation for N-(2-methoxyphenyl)-2,4-dinitrobenzamide?
The canonical SMILES for N-(2-methoxyphenyl)-2,4-dinitrobenzamide is COc1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of N-(2-methoxyphenyl)-2,4-dinitrobenzamide?
The InChIKey is XAUYKEJTKUTLSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O6/c1-23-13-5-3-2-4-11(13)15-14(18)10-7-6-9(16(19)20)8-12(10)17(21)22/h2-8H,1H3,(H,15,18).
What are the key properties of N-(2-methoxyphenyl)-2,4-dinitrobenzamide?
N-(2-methoxyphenyl)-2,4-dinitrobenzamide has a molecular weight of 317.26 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyphenyl)-2,4-dinitrobenzamide is sourced from PubChem (CID 3672610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).