dimethyl 2-[(4,5-dimethoxy-2-nitrobenzoyl)amino]benzene-1,4-dicarboxylate

C19H18N2O9 — CID 1351875

IUPACdimethyl 2-[(4,5-dimethoxy-2-nitrobenzoyl)amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)c2cc(OC)c(OC)cc2[N+](=O)[O-])c1
InChIInChI=1S/C19H18N2O9/c1-27-15-8-12(14(21(25)26)9-16(15)28-2)17(22)20-13-7-10(18(23)29-3)5-6-11(13)19(24)30-4/h5-9H,1-4H3,(H,20,22)
InChIKeyYSSWYIBYCKRRFA-UHFFFAOYSA-N
MW418.36 g/mol
LogP2.44
Rot. Bonds7

About dimethyl 2-[(4,5-dimethoxy-2-nitrobenzoyl)amino]benzene-1,4-dicarboxylate

dimethyl 2-[(4,5-dimethoxy-2-nitrobenzoyl)amino]benzene-1,4-dicarboxylate (PubChem CID 1351875) has the molecular formula C19H18N2O9 and a molecular weight of 418.36 g/mol. Its IUPAC name is dimethyl 2-[(4,5-dimethoxy-2-nitrobenzoyl)amino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[(4,5-dimethoxy-2-nitrobenzoyl)amino]benzene-1,4-dicarboxylate
PubChem CID1351875
Molecular FormulaC19H18N2O9
Molecular Weight418.36 g/mol
Exact Mass418.10
IUPAC Namedimethyl 2-[(4,5-dimethoxy-2-nitrobenzoyl)amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)c2cc(OC)c(OC)cc2[N+](=O)[O-])c1
InChIInChI=1S/C19H18N2O9/c1-27-15-8-12(14(21(25)26)9-16(15)28-2)17(22)20-13-7-10(18(23)29-3)5-6-11(13)19(24)30-4/h5-9H,1-4H3,(H,20,22)
InChIKeyYSSWYIBYCKRRFA-UHFFFAOYSA-N
XLogP2.44
TPSA143.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.36
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

dimethyl 2-[(4-methoxy-3-nitrobenzoyl)amino]benzene-1,4-dicarboxylate
CID 601931
dimethyl 2-[(2,4-dinitrobenzoyl)amino]benzene-1,4-dicarboxylate
CID 3325308
4-[(4,5-dimethoxy-2-nitrobenzoyl)amino]-3-hydroxybenzoic acid
CID 108744160
methyl 3,4-bis(trideuteriomethoxy)benzoate;methyl 2-nitro-4,5-bis(trideuteriomethoxy)benzoate
CID 158112474
dimethyl 2-[[2-(2-nitrophenoxy)acetyl]amino]benzene-1,4-dicarboxylate
CID 1126054
N-(4-bromophenyl)-4,5-dimethoxy-2-nitrobenzamide
CID 1350567
methyl 4-methyl-3-[(2-nitrobenzoyl)amino]benzoate
CID 7748739
4,5-dimethoxy-2-[(4-methoxy-3-nitrobenzoyl)amino]benzoic acid
CID 1260419
dimethyl 2-[(3,4-dimethylbenzoyl)amino]benzene-1,4-dicarboxylate
CID 4228000
N-(2,4-dimethoxyphenyl)-4-ethoxy-5-methoxy-2-nitrobenzamide
CID 8927273
N-(2,5-dimethoxyphenyl)-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 34051188
4-(difluoromethoxy)-N-(2-hydroxyphenyl)-5-methoxy-2-nitrobenzamide
CID 17397142

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(4,5-dimethoxy-2-nitrobenzoyl)amino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[(4,5-dimethoxy-2-nitrobenzoyl)amino]benzene-1,4-dicarboxylate (CID 1351875) is dimethyl 2-[(4,5-dimethoxy-2-nitrobenzoyl)amino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[(4,5-dimethoxy-2-nitrobenzoyl)amino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[(4,5-dimethoxy-2-nitrobenzoyl)amino]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2cc(OC)c(OC)cc2[N+](=O)[O-])c1.
What is the InChIKey of dimethyl 2-[(4,5-dimethoxy-2-nitrobenzoyl)amino]benzene-1,4-dicarboxylate?
The InChIKey is YSSWYIBYCKRRFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O9/c1-27-15-8-12(14(21(25)26)9-16(15)28-2)17(22)20-13-7-10(18(23)29-3)5-6-11(13)19(24)30-4/h5-9H,1-4H3,(H,20,22).
What are the key properties of dimethyl 2-[(4,5-dimethoxy-2-nitrobenzoyl)amino]benzene-1,4-dicarboxylate?
dimethyl 2-[(4,5-dimethoxy-2-nitrobenzoyl)amino]benzene-1,4-dicarboxylate has a molecular weight of 418.36 g/mol, XLogP of 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(4,5-dimethoxy-2-nitrobenzoyl)amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 1351875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).