dimethyl 5-[(5-methoxy-2-nitrobenzoyl)amino]benzene-1,3-dicarboxylate

C18H16N2O8 — CID 47845357

IUPACdimethyl 5-[(5-methoxy-2-nitrobenzoyl)amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)c2cc(OC)ccc2[N+](=O)[O-])cc(C(=O)OC)c1
InChIInChI=1S/C18H16N2O8/c1-26-13-4-5-15(20(24)25)14(9-13)16(21)19-12-7-10(17(22)27-2)6-11(8-12)18(23)28-3/h4-9H,1-3H3,(H,19,21)
InChIKeyIZGKEEVQPVPHCN-UHFFFAOYSA-N
MW388.33 g/mol
LogP2.43
Rot. Bonds6

About dimethyl 5-[(5-methoxy-2-nitrobenzoyl)amino]benzene-1,3-dicarboxylate

dimethyl 5-[(5-methoxy-2-nitrobenzoyl)amino]benzene-1,3-dicarboxylate (PubChem CID 47845357) has the molecular formula C18H16N2O8 and a molecular weight of 388.33 g/mol. Its IUPAC name is dimethyl 5-[(5-methoxy-2-nitrobenzoyl)amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[(5-methoxy-2-nitrobenzoyl)amino]benzene-1,3-dicarboxylate
PubChem CID47845357
Molecular FormulaC18H16N2O8
Molecular Weight388.33 g/mol
Exact Mass388.09
IUPAC Namedimethyl 5-[(5-methoxy-2-nitrobenzoyl)amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)c2cc(OC)ccc2[N+](=O)[O-])cc(C(=O)OC)c1
InChIInChI=1S/C18H16N2O8/c1-26-13-4-5-15(20(24)25)14(9-13)16(21)19-12-7-10(17(22)27-2)6-11(8-12)18(23)28-3/h4-9H,1-3H3,(H,19,21)
InChIKeyIZGKEEVQPVPHCN-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

5-methoxy-N-[4-[(5-methoxy-2-nitrobenzoyl)amino]phenyl]-2-nitrobenzamide
CID 131864696
dimethyl 5-[(5-chloro-2-nitrobenzoyl)amino]benzene-1,3-dicarboxylate
CID 1358921
N-(4-fluorophenyl)-5-methoxy-2-nitrobenzamide
CID 47844867
5-methoxy-N-[4-(2-methylpropanoylamino)phenyl]-2-nitrobenzamide
CID 47847255
dimethyl 5-[(2,4-dinitrobenzoyl)amino]benzene-1,3-dicarboxylate
CID 5094834
5-methoxy-2-nitro-N-pyridin-3-ylbenzamide
CID 47401859
dimethyl 5-[(2-fluoro-4-methoxybenzoyl)amino]benzene-1,3-dicarboxylate
CID 17433803
5-methoxy-2-nitro-N-[4-(prop-2-enylcarbamoyl)phenyl]benzamide
CID 47858544
5-methoxy-2-nitro-N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)benzamide
CID 59848994
2,4-dimethoxy-N-(4-methoxy-3,5-dinitrophenyl)benzamide
CID 5304694
(2S)-2-[(5-methoxy-2-nitrobenzoyl)amino]propanoic acid
CID 119238250
methyl 3-[(3-methoxyphenyl)carbamoyl]-5-nitrobenzoate
CID 743798

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[(5-methoxy-2-nitrobenzoyl)amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[(5-methoxy-2-nitrobenzoyl)amino]benzene-1,3-dicarboxylate (CID 47845357) is dimethyl 5-[(5-methoxy-2-nitrobenzoyl)amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[(5-methoxy-2-nitrobenzoyl)amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[(5-methoxy-2-nitrobenzoyl)amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)c2cc(OC)ccc2[N+](=O)[O-])cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[(5-methoxy-2-nitrobenzoyl)amino]benzene-1,3-dicarboxylate?
The InChIKey is IZGKEEVQPVPHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O8/c1-26-13-4-5-15(20(24)25)14(9-13)16(21)19-12-7-10(17(22)27-2)6-11(8-12)18(23)28-3/h4-9H,1-3H3,(H,19,21).
What are the key properties of dimethyl 5-[(5-methoxy-2-nitrobenzoyl)amino]benzene-1,3-dicarboxylate?
dimethyl 5-[(5-methoxy-2-nitrobenzoyl)amino]benzene-1,3-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 5-[(5-methoxy-2-nitrobenzoyl)amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 47845357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).