ethyl 2-(ethoxycarbonylamino)-5-nitrobenzoate

C12H14N2O6 — CID 135043789

IUPACethyl 2-(ethoxycarbonylamino)-5-nitrobenzoate
SMILESCCOC(=O)Nc1ccc([N+](=O)[O-])cc1C(=O)OCC
InChIInChI=1S/C12H14N2O6/c1-3-19-11(15)9-7-8(14(17)18)5-6-10(9)13-12(16)20-4-2/h5-7H,3-4H2,1-2H3,(H,13,16)
InChIKeyNOLMVCWSOPFYJC-UHFFFAOYSA-N
MW282.25 g/mol
LogP2.34
Rot. Bonds5

About ethyl 2-(ethoxycarbonylamino)-5-nitrobenzoate

ethyl 2-(ethoxycarbonylamino)-5-nitrobenzoate (PubChem CID 135043789) has the molecular formula C12H14N2O6 and a molecular weight of 282.25 g/mol. Its IUPAC name is ethyl 2-(ethoxycarbonylamino)-5-nitrobenzoate.

Molecular Properties

Compound Nameethyl 2-(ethoxycarbonylamino)-5-nitrobenzoate
PubChem CID135043789
Molecular FormulaC12H14N2O6
Molecular Weight282.25 g/mol
Exact Mass282.09
IUPAC Nameethyl 2-(ethoxycarbonylamino)-5-nitrobenzoate
SMILESCCOC(=O)Nc1ccc([N+](=O)[O-])cc1C(=O)OCC
InChIInChI=1S/C12H14N2O6/c1-3-19-11(15)9-7-8(14(17)18)5-6-10(9)13-12(16)20-4-2/h5-7H,3-4H2,1-2H3,(H,13,16)
InChIKeyNOLMVCWSOPFYJC-UHFFFAOYSA-N
XLogP2.34
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 52.34
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 2-acetamido-5-nitrobenzoate
CID 141062854
ethyl 5-nitro-2-(2-phenylhydrazinyl)benzoate
CID 125464465
ethyl N-(2-chloro-5-nitrophenyl)carbamate
CID 766427
ethyl 2-(ethoxymethyl)-5-nitrobenzoate
CID 138605922
2-(2-methylpropoxycarbonylamino)-5-nitrobenzoic acid
CID 63110695
ethyl 2-[[(1S,2R)-2-methylcyclohexyl]amino]-5-nitrobenzoate
CID 100803906
5-nitro-2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid
CID 63110726
ethyl 2-(3-bromopropyl)-5-nitrobenzoate
CID 134642504
ethyl 2-fluoro-5-nitrobenzoate;2-fluoro-5-nitrobenzoic acid
CID 162132016
ethyl 2-iodo-5-nitrobenzoate;2-iodo-5-nitrobenzoic acid
CID 158664994
ethyl N-[2-(5-chloro-2-hydroxyanilino)-5-nitrophenyl]carbamate
CID 19771102
ethyl N-(4-methyl-2-nitrophenyl)carbamate;4-methyl-2-nitroaniline
CID 87985494

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(ethoxycarbonylamino)-5-nitrobenzoate?
The IUPAC name of ethyl 2-(ethoxycarbonylamino)-5-nitrobenzoate (CID 135043789) is ethyl 2-(ethoxycarbonylamino)-5-nitrobenzoate.
What is the SMILES notation for ethyl 2-(ethoxycarbonylamino)-5-nitrobenzoate?
The canonical SMILES for ethyl 2-(ethoxycarbonylamino)-5-nitrobenzoate is CCOC(=O)Nc1ccc([N+](=O)[O-])cc1C(=O)OCC.
What is the InChIKey of ethyl 2-(ethoxycarbonylamino)-5-nitrobenzoate?
The InChIKey is NOLMVCWSOPFYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O6/c1-3-19-11(15)9-7-8(14(17)18)5-6-10(9)13-12(16)20-4-2/h5-7H,3-4H2,1-2H3,(H,13,16).
What are the key properties of ethyl 2-(ethoxycarbonylamino)-5-nitrobenzoate?
ethyl 2-(ethoxycarbonylamino)-5-nitrobenzoate has a molecular weight of 282.25 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(ethoxycarbonylamino)-5-nitrobenzoate is sourced from PubChem (CID 135043789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).