nitro 2-(ethoxycarbonylamino)-3-ethylbenzoate

C12H14N2O6 — CID 174651776

IUPACnitro 2-(ethoxycarbonylamino)-3-ethylbenzoate
SMILESCCOC(=O)Nc1c(CC)cccc1C(=O)O[N+](=O)[O-]
InChIInChI=1S/C12H14N2O6/c1-3-8-6-5-7-9(11(15)20-14(17)18)10(8)13-12(16)19-4-2/h5-7H,3-4H2,1-2H3,(H,13,16)
InChIKeyIIIKVQDBIVDLFW-UHFFFAOYSA-N
MW282.25 g/mol
LogP2.17
Rot. Bonds5

About nitro 2-(ethoxycarbonylamino)-3-ethylbenzoate

nitro 2-(ethoxycarbonylamino)-3-ethylbenzoate (PubChem CID 174651776) has the molecular formula C12H14N2O6 and a molecular weight of 282.25 g/mol. Its IUPAC name is nitro 2-(ethoxycarbonylamino)-3-ethylbenzoate.

Molecular Properties

Compound Namenitro 2-(ethoxycarbonylamino)-3-ethylbenzoate
PubChem CID174651776
Molecular FormulaC12H14N2O6
Molecular Weight282.25 g/mol
Exact Mass282.09
IUPAC Namenitro 2-(ethoxycarbonylamino)-3-ethylbenzoate
SMILESCCOC(=O)Nc1c(CC)cccc1C(=O)O[N+](=O)[O-]
InChIInChI=1S/C12H14N2O6/c1-3-8-6-5-7-9(11(15)20-14(17)18)10(8)13-12(16)19-4-2/h5-7H,3-4H2,1-2H3,(H,13,16)
InChIKeyIIIKVQDBIVDLFW-UHFFFAOYSA-N
XLogP2.17
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 ≤ 52.17
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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Frequently Asked Questions

What is the IUPAC name of nitro 2-(ethoxycarbonylamino)-3-ethylbenzoate?
The IUPAC name of nitro 2-(ethoxycarbonylamino)-3-ethylbenzoate (CID 174651776) is nitro 2-(ethoxycarbonylamino)-3-ethylbenzoate.
What is the SMILES notation for nitro 2-(ethoxycarbonylamino)-3-ethylbenzoate?
The canonical SMILES for nitro 2-(ethoxycarbonylamino)-3-ethylbenzoate is CCOC(=O)Nc1c(CC)cccc1C(=O)O[N+](=O)[O-].
What is the InChIKey of nitro 2-(ethoxycarbonylamino)-3-ethylbenzoate?
The InChIKey is IIIKVQDBIVDLFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O6/c1-3-8-6-5-7-9(11(15)20-14(17)18)10(8)13-12(16)19-4-2/h5-7H,3-4H2,1-2H3,(H,13,16).
What are the key properties of nitro 2-(ethoxycarbonylamino)-3-ethylbenzoate?
nitro 2-(ethoxycarbonylamino)-3-ethylbenzoate has a molecular weight of 282.25 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for nitro 2-(ethoxycarbonylamino)-3-ethylbenzoate is sourced from PubChem (CID 174651776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).