ethyl 3-(1,3-benzodioxol-5-ylcarbamoyl)-5-nitrobenzoate

C17H14N2O7 — CID 8701091

IUPACethyl 3-(1,3-benzodioxol-5-ylcarbamoyl)-5-nitrobenzoate
SMILESCCOC(=O)c1cc(C(=O)Nc2ccc3c(c2)OCO3)cc([N+](=O)[O-])c1
InChIInChI=1S/C17H14N2O7/c1-2-24-17(21)11-5-10(6-13(7-11)19(22)23)16(20)18-12-3-4-14-15(8-12)26-9-25-14/h3-8H,2,9H2,1H3,(H,18,20)
InChIKeyRLCATTSHTYTMLE-UHFFFAOYSA-N
MW358.31 g/mol
LogP2.75
Rot. Bonds5

About ethyl 3-(1,3-benzodioxol-5-ylcarbamoyl)-5-nitrobenzoate

ethyl 3-(1,3-benzodioxol-5-ylcarbamoyl)-5-nitrobenzoate (PubChem CID 8701091) has the molecular formula C17H14N2O7 and a molecular weight of 358.31 g/mol. Its IUPAC name is ethyl 3-(1,3-benzodioxol-5-ylcarbamoyl)-5-nitrobenzoate.

Molecular Properties

Compound Nameethyl 3-(1,3-benzodioxol-5-ylcarbamoyl)-5-nitrobenzoate
PubChem CID8701091
Molecular FormulaC17H14N2O7
Molecular Weight358.31 g/mol
Exact Mass358.08
IUPAC Nameethyl 3-(1,3-benzodioxol-5-ylcarbamoyl)-5-nitrobenzoate
SMILESCCOC(=O)c1cc(C(=O)Nc2ccc3c(c2)OCO3)cc([N+](=O)[O-])c1
InChIInChI=1S/C17H14N2O7/c1-2-24-17(21)11-5-10(6-13(7-11)19(22)23)16(20)18-12-3-4-14-15(8-12)26-9-25-14/h3-8H,2,9H2,1H3,(H,18,20)
InChIKeyRLCATTSHTYTMLE-UHFFFAOYSA-N
XLogP2.75
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.31
LogP ≤ 52.75
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

ethyl 3-[(4-methylphenyl)carbamoyl]-5-nitrobenzoate
CID 8760197
ethyl 3-[(4-fluorophenyl)carbamoyl]-5-nitrobenzoate
CID 26915534
ethyl 3-[(4-methyl-3-sulfamoylphenyl)carbamoyl]-5-nitrobenzoate
CID 46809534
ethyl 3-[(4-cyclopentyloxyphenyl)carbamoyl]-5-nitrobenzoate
CID 55563824
3-O-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 8020847
ethyl 3-(ethoxycarbamoyl)-5-nitrobenzoate
CID 46536445
ethyl 3-(dimethylaminocarbamoyl)-5-nitrobenzoate
CID 9179836
ethyl 3-nitro-5-[[4-(tetrazol-1-yl)phenyl]carbamoyl]benzoate
CID 26729054
ethyl 3-[[3-methyl-4-(tetrazol-1-yl)phenyl]carbamoyl]-5-nitrobenzoate
CID 36722501
ethyl 3-[[4-acetamido-2-(trifluoromethyl)phenyl]carbamoyl]-5-nitrobenzoate
CID 18290874
ethyl 3-[(2,4-dimethylphenyl)carbamoyl]-5-nitrobenzoate
CID 8714399
ethyl 3-[[3-chloro-4-(2-methoxyethylcarbamoyl)phenyl]carbamoyl]-5-nitrobenzoate
CID 55878140

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1,3-benzodioxol-5-ylcarbamoyl)-5-nitrobenzoate?
The IUPAC name of ethyl 3-(1,3-benzodioxol-5-ylcarbamoyl)-5-nitrobenzoate (CID 8701091) is ethyl 3-(1,3-benzodioxol-5-ylcarbamoyl)-5-nitrobenzoate.
What is the SMILES notation for ethyl 3-(1,3-benzodioxol-5-ylcarbamoyl)-5-nitrobenzoate?
The canonical SMILES for ethyl 3-(1,3-benzodioxol-5-ylcarbamoyl)-5-nitrobenzoate is CCOC(=O)c1cc(C(=O)Nc2ccc3c(c2)OCO3)cc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 3-(1,3-benzodioxol-5-ylcarbamoyl)-5-nitrobenzoate?
The InChIKey is RLCATTSHTYTMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O7/c1-2-24-17(21)11-5-10(6-13(7-11)19(22)23)16(20)18-12-3-4-14-15(8-12)26-9-25-14/h3-8H,2,9H2,1H3,(H,18,20).
What are the key properties of ethyl 3-(1,3-benzodioxol-5-ylcarbamoyl)-5-nitrobenzoate?
ethyl 3-(1,3-benzodioxol-5-ylcarbamoyl)-5-nitrobenzoate has a molecular weight of 358.31 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1,3-benzodioxol-5-ylcarbamoyl)-5-nitrobenzoate is sourced from PubChem (CID 8701091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).