N-(3-methoxyphenyl)-3-methyl-2-nitrobenzamide

C15H14N2O4 — CID 889647

IUPACN-(3-methoxyphenyl)-3-methyl-2-nitrobenzamide
SMILESCOc1cccc(NC(=O)c2cccc(C)c2[N+](=O)[O-])c1
InChIInChI=1S/C15H14N2O4/c1-10-5-3-8-13(14(10)17(19)20)15(18)16-11-6-4-7-12(9-11)21-2/h3-9H,1-2H3,(H,16,18)
InChIKeyHCFMNVVSHKRRTJ-UHFFFAOYSA-N
MW286.29 g/mol
LogP3.16
Rot. Bonds4

About N-(3-methoxyphenyl)-3-methyl-2-nitrobenzamide

N-(3-methoxyphenyl)-3-methyl-2-nitrobenzamide (PubChem CID 889647) has the molecular formula C15H14N2O4 and a molecular weight of 286.29 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-3-methyl-2-nitrobenzamide.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-3-methyl-2-nitrobenzamide
PubChem CID889647
Molecular FormulaC15H14N2O4
Molecular Weight286.29 g/mol
Exact Mass286.10
IUPAC NameN-(3-methoxyphenyl)-3-methyl-2-nitrobenzamide
SMILESCOc1cccc(NC(=O)c2cccc(C)c2[N+](=O)[O-])c1
InChIInChI=1S/C15H14N2O4/c1-10-5-3-8-13(14(10)17(19)20)15(18)16-11-6-4-7-12(9-11)21-2/h3-9H,1-2H3,(H,16,18)
InChIKeyHCFMNVVSHKRRTJ-UHFFFAOYSA-N
XLogP3.16
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 53.16
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 N-(3-methoxyphenyl)-3-methyl-2-nitrobenzamide?
The IUPAC name of N-(3-methoxyphenyl)-3-methyl-2-nitrobenzamide (CID 889647) is N-(3-methoxyphenyl)-3-methyl-2-nitrobenzamide.
What is the SMILES notation for N-(3-methoxyphenyl)-3-methyl-2-nitrobenzamide?
The canonical SMILES for N-(3-methoxyphenyl)-3-methyl-2-nitrobenzamide is COc1cccc(NC(=O)c2cccc(C)c2[N+](=O)[O-])c1.
What is the InChIKey of N-(3-methoxyphenyl)-3-methyl-2-nitrobenzamide?
The InChIKey is HCFMNVVSHKRRTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4/c1-10-5-3-8-13(14(10)17(19)20)15(18)16-11-6-4-7-12(9-11)21-2/h3-9H,1-2H3,(H,16,18).
What are the key properties of N-(3-methoxyphenyl)-3-methyl-2-nitrobenzamide?
N-(3-methoxyphenyl)-3-methyl-2-nitrobenzamide has a molecular weight of 286.29 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyphenyl)-3-methyl-2-nitrobenzamide is sourced from PubChem (CID 889647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).