5-[(3-methyl-4-nitrobenzoyl)amino]benzene-1,3-dicarboxylate

C16H10N2O7-2 — CID 7278870

IUPAC5-[(3-methyl-4-nitrobenzoyl)amino]benzene-1,3-dicarboxylate
SMILESCc1cc(C(=O)Nc2cc(C(=O)[O-])cc(C(=O)[O-])c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H12N2O7/c1-8-4-9(2-3-13(8)18(24)25)14(19)17-12-6-10(15(20)21)5-11(7-12)16(22)23/h2-7H,1H3,(H,17,19)(H,20,21)(H,22,23)/p-2
InChIKeyPHDWSUOHFUVBFY-UHFFFAOYSA-L
MW342.26 g/mol
LogP-0.12
Rot. Bonds5

About 5-[(3-methyl-4-nitrobenzoyl)amino]benzene-1,3-dicarboxylate

5-[(3-methyl-4-nitrobenzoyl)amino]benzene-1,3-dicarboxylate (PubChem CID 7278870) has the molecular formula C16H10N2O7-2 and a molecular weight of 342.26 g/mol. Its IUPAC name is 5-[(3-methyl-4-nitrobenzoyl)amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Name5-[(3-methyl-4-nitrobenzoyl)amino]benzene-1,3-dicarboxylate
PubChem CID7278870
Molecular FormulaC16H10N2O7-2
Molecular Weight342.26 g/mol
Exact Mass342.05
IUPAC Name5-[(3-methyl-4-nitrobenzoyl)amino]benzene-1,3-dicarboxylate
SMILESCc1cc(C(=O)Nc2cc(C(=O)[O-])cc(C(=O)[O-])c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H12N2O7/c1-8-4-9(2-3-13(8)18(24)25)14(19)17-12-6-10(15(20)21)5-11(7-12)16(22)23/h2-7H,1H3,(H,17,19)(H,20,21)(H,22,23)/p-2
InChIKeyPHDWSUOHFUVBFY-UHFFFAOYSA-L
XLogP-0.12
TPSA152.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.26
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

4-methyl-3-[(3-methyl-4-nitrobenzoyl)amino]benzoate
CID 7365047
methyl 4-[(3-methyl-4-nitrobenzoyl)amino]benzoate
CID 5080605
N-(4-ethylphenyl)-3-methyl-4-nitrobenzamide
CID 4065155
N-(3,4-difluorophenyl)-3-methyl-4-nitrobenzamide
CID 786997
N-(3,5-dimethylphenyl)-4-methyl-3-nitrobenzamide
CID 779436
N-[4-(acetylcarbamothioylamino)phenyl]-3-methyl-4-nitrobenzamide
CID 5230068
N-[3-(dimethylamino)phenyl]-3-methyl-4-nitrobenzamide
CID 84577418
N-[4-(4-chlorophenoxy)phenyl]-3-methyl-4-nitrobenzamide
CID 2279055
2-[(3-methyl-4-nitrobenzoyl)amino]acetate
CID 2404866
N-[4-(diethylaminomethyl)phenyl]-3-methyl-4-nitrobenzamide
CID 959332
N-(4-cyclohexylphenyl)-3-methyl-4-nitrobenzamide
CID 155697179
3-hydroxy-N-(4-methylphenyl)-4-nitrobenzamide
CID 17411476

Frequently Asked Questions

What is the IUPAC name of 5-[(3-methyl-4-nitrobenzoyl)amino]benzene-1,3-dicarboxylate?
The IUPAC name of 5-[(3-methyl-4-nitrobenzoyl)amino]benzene-1,3-dicarboxylate (CID 7278870) is 5-[(3-methyl-4-nitrobenzoyl)amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for 5-[(3-methyl-4-nitrobenzoyl)amino]benzene-1,3-dicarboxylate?
The canonical SMILES for 5-[(3-methyl-4-nitrobenzoyl)amino]benzene-1,3-dicarboxylate is Cc1cc(C(=O)Nc2cc(C(=O)[O-])cc(C(=O)[O-])c2)ccc1[N+](=O)[O-].
What is the InChIKey of 5-[(3-methyl-4-nitrobenzoyl)amino]benzene-1,3-dicarboxylate?
The InChIKey is PHDWSUOHFUVBFY-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H12N2O7/c1-8-4-9(2-3-13(8)18(24)25)14(19)17-12-6-10(15(20)21)5-11(7-12)16(22)23/h2-7H,1H3,(H,17,19)(H,20,21)(H,22,23)/p-2.
What are the key properties of 5-[(3-methyl-4-nitrobenzoyl)amino]benzene-1,3-dicarboxylate?
5-[(3-methyl-4-nitrobenzoyl)amino]benzene-1,3-dicarboxylate has a molecular weight of 342.26 g/mol, XLogP of -0.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methyl-4-nitrobenzoyl)amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 7278870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).