dimethyl 2-[(4-methoxy-3-nitrobenzoyl)amino]benzene-1,4-dicarboxylate

C18H16N2O8 — CID 601931

IUPACdimethyl 2-[(4-methoxy-3-nitrobenzoyl)amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)c2ccc(OC)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C18H16N2O8/c1-26-15-7-5-10(9-14(15)20(24)25)16(21)19-13-8-11(17(22)27-2)4-6-12(13)18(23)28-3/h4-9H,1-3H3,(H,19,21)
InChIKeyDNBIZAYCOTVFIS-UHFFFAOYSA-N
MW388.33 g/mol
LogP2.43
Rot. Bonds6

About dimethyl 2-[(4-methoxy-3-nitrobenzoyl)amino]benzene-1,4-dicarboxylate

dimethyl 2-[(4-methoxy-3-nitrobenzoyl)amino]benzene-1,4-dicarboxylate (PubChem CID 601931) has the molecular formula C18H16N2O8 and a molecular weight of 388.33 g/mol. Its IUPAC name is dimethyl 2-[(4-methoxy-3-nitrobenzoyl)amino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[(4-methoxy-3-nitrobenzoyl)amino]benzene-1,4-dicarboxylate
PubChem CID601931
Molecular FormulaC18H16N2O8
Molecular Weight388.33 g/mol
Exact Mass388.09
IUPAC Namedimethyl 2-[(4-methoxy-3-nitrobenzoyl)amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)c2ccc(OC)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C18H16N2O8/c1-26-15-7-5-10(9-14(15)20(24)25)16(21)19-13-8-11(17(22)27-2)4-6-12(13)18(23)28-3/h4-9H,1-3H3,(H,19,21)
InChIKeyDNBIZAYCOTVFIS-UHFFFAOYSA-N
XLogP2.43
TPSA134.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.33
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[(4,5-dimethoxy-2-nitrobenzoyl)amino]benzene-1,4-dicarboxylate
CID 1351875
4,5-dimethoxy-2-[(4-methoxy-3-nitrobenzoyl)amino]benzoic acid
CID 1260419
dimethyl 2-[(2,4-dinitrobenzoyl)amino]benzene-1,4-dicarboxylate
CID 3325308
N-(2-acetylphenyl)-4-methoxy-3-nitrobenzamide
CID 7948545
dimethyl 2-[(3,4-dimethylbenzoyl)amino]benzene-1,4-dicarboxylate
CID 4228000
N-(3-bromo-4-methoxyphenyl)-4-methoxy-3-nitrobenzamide
CID 3533545
N-(2,4-dichlorophenyl)-4-methoxy-3-nitrobenzamide
CID 711542
N-(5-chloro-2-methylphenyl)-4-methoxy-3-nitrobenzamide
CID 2268452
N-(2-ethoxyphenyl)-4-methoxy-3-nitrobenzamide
CID 711588
1,2-bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione
CID 3126152
methyl 3-[(4-chloro-3-nitrobenzoyl)amino]-4-methylbenzoate
CID 1122289
N-(6-chloropyridazin-3-yl)-4-methoxy-3-nitrobenzamide
CID 115608630

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(4-methoxy-3-nitrobenzoyl)amino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[(4-methoxy-3-nitrobenzoyl)amino]benzene-1,4-dicarboxylate (CID 601931) is dimethyl 2-[(4-methoxy-3-nitrobenzoyl)amino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[(4-methoxy-3-nitrobenzoyl)amino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[(4-methoxy-3-nitrobenzoyl)amino]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2ccc(OC)c([N+](=O)[O-])c2)c1.
What is the InChIKey of dimethyl 2-[(4-methoxy-3-nitrobenzoyl)amino]benzene-1,4-dicarboxylate?
The InChIKey is DNBIZAYCOTVFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O8/c1-26-15-7-5-10(9-14(15)20(24)25)16(21)19-13-8-11(17(22)27-2)4-6-12(13)18(23)28-3/h4-9H,1-3H3,(H,19,21).
What are the key properties of dimethyl 2-[(4-methoxy-3-nitrobenzoyl)amino]benzene-1,4-dicarboxylate?
dimethyl 2-[(4-methoxy-3-nitrobenzoyl)amino]benzene-1,4-dicarboxylate has a molecular weight of 388.33 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(4-methoxy-3-nitrobenzoyl)amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 601931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).