ethyl 3-(dimethylaminocarbamoyl)-5-nitrobenzoate

C12H15N3O5 — CID 9179836

IUPACethyl 3-(dimethylaminocarbamoyl)-5-nitrobenzoate
SMILESCCOC(=O)c1cc(C(=O)NN(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H15N3O5/c1-4-20-12(17)9-5-8(11(16)13-14(2)3)6-10(7-9)15(18)19/h5-7H,4H2,1-3H3,(H,13,16)
InChIKeyAHFWFPBRPIXLOZ-UHFFFAOYSA-N
MW281.27 g/mol
LogP0.98
Rot. Bonds5

About ethyl 3-(dimethylaminocarbamoyl)-5-nitrobenzoate

ethyl 3-(dimethylaminocarbamoyl)-5-nitrobenzoate (PubChem CID 9179836) has the molecular formula C12H15N3O5 and a molecular weight of 281.27 g/mol. Its IUPAC name is ethyl 3-(dimethylaminocarbamoyl)-5-nitrobenzoate.

Molecular Properties

Compound Nameethyl 3-(dimethylaminocarbamoyl)-5-nitrobenzoate
PubChem CID9179836
Molecular FormulaC12H15N3O5
Molecular Weight281.27 g/mol
Exact Mass281.10
IUPAC Nameethyl 3-(dimethylaminocarbamoyl)-5-nitrobenzoate
SMILESCCOC(=O)c1cc(C(=O)NN(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H15N3O5/c1-4-20-12(17)9-5-8(11(16)13-14(2)3)6-10(7-9)15(18)19/h5-7H,4H2,1-3H3,(H,13,16)
InChIKeyAHFWFPBRPIXLOZ-UHFFFAOYSA-N
XLogP0.98
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(ethoxycarbamoyl)-5-nitrobenzoate
CID 46536445
ethyl 3-(2-methylpropylcarbamoyl)-5-nitrobenzoate
CID 27539039
ethyl 3-nitro-5-propanoylbenzoate
CID 134644321
ethyl 3-[(4-methylphenyl)carbamoyl]-5-nitrobenzoate
CID 8760197
ethyl 3-nitro-5-(2,2,2-trifluoroethylcarbamoyl)benzoate
CID 43008403
ethyl 3-(cyclohexylcarbamoyl)-5-nitrobenzoate
CID 43002742
ethyl 3-[(4-fluorophenyl)carbamoyl]-5-nitrobenzoate
CID 26915534
ethyl 3-[(2,4-dimethylphenyl)carbamoyl]-5-nitrobenzoate
CID 8714399
ethyl 3-[(4-ethylcyclohexyl)carbamoyl]-5-nitrobenzoate
CID 112816351
ethyl 3-(1,3-benzodioxol-5-ylcarbamoyl)-5-nitrobenzoate
CID 8701091
ethyl 3-[(2,5-difluorophenyl)carbamoyl]-5-nitrobenzoate
CID 26360798
ethyl 3-[2-(4-ethoxyphenoxy)ethylcarbamoyl]-5-nitrobenzoate
CID 9022612

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(dimethylaminocarbamoyl)-5-nitrobenzoate?
The IUPAC name of ethyl 3-(dimethylaminocarbamoyl)-5-nitrobenzoate (CID 9179836) is ethyl 3-(dimethylaminocarbamoyl)-5-nitrobenzoate.
What is the SMILES notation for ethyl 3-(dimethylaminocarbamoyl)-5-nitrobenzoate?
The canonical SMILES for ethyl 3-(dimethylaminocarbamoyl)-5-nitrobenzoate is CCOC(=O)c1cc(C(=O)NN(C)C)cc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 3-(dimethylaminocarbamoyl)-5-nitrobenzoate?
The InChIKey is AHFWFPBRPIXLOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5/c1-4-20-12(17)9-5-8(11(16)13-14(2)3)6-10(7-9)15(18)19/h5-7H,4H2,1-3H3,(H,13,16).
What are the key properties of ethyl 3-(dimethylaminocarbamoyl)-5-nitrobenzoate?
ethyl 3-(dimethylaminocarbamoyl)-5-nitrobenzoate has a molecular weight of 281.27 g/mol, XLogP of 0.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(dimethylaminocarbamoyl)-5-nitrobenzoate is sourced from PubChem (CID 9179836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).