ethyl 4-(ethylamino)-3-nitrobenzoate

C11H14N2O4 — CID 3728418

IUPACethyl 4-(ethylamino)-3-nitrobenzoate
SMILESCCNc1ccc(C(=O)OCC)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O4/c1-3-12-9-6-5-8(11(14)17-4-2)7-10(9)13(15)16/h5-7,12H,3-4H2,1-2H3
InChIKeyIMXVAPWRGKQKOG-UHFFFAOYSA-N
MW238.24 g/mol
LogP2.20
Rot. Bonds5

About ethyl 4-(ethylamino)-3-nitrobenzoate

ethyl 4-(ethylamino)-3-nitrobenzoate (PubChem CID 3728418) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is ethyl 4-(ethylamino)-3-nitrobenzoate.

Molecular Properties

Compound Nameethyl 4-(ethylamino)-3-nitrobenzoate
PubChem CID3728418
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Nameethyl 4-(ethylamino)-3-nitrobenzoate
SMILESCCNc1ccc(C(=O)OCC)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O4/c1-3-12-9-6-5-8(11(14)17-4-2)7-10(9)13(15)16/h5-7,12H,3-4H2,1-2H3
InChIKeyIMXVAPWRGKQKOG-UHFFFAOYSA-N
XLogP2.20
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 ethyl 4-(ethylamino)-3-nitrobenzoate?
The IUPAC name of ethyl 4-(ethylamino)-3-nitrobenzoate (CID 3728418) is ethyl 4-(ethylamino)-3-nitrobenzoate.
What is the SMILES notation for ethyl 4-(ethylamino)-3-nitrobenzoate?
The canonical SMILES for ethyl 4-(ethylamino)-3-nitrobenzoate is CCNc1ccc(C(=O)OCC)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 4-(ethylamino)-3-nitrobenzoate?
The InChIKey is IMXVAPWRGKQKOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4/c1-3-12-9-6-5-8(11(14)17-4-2)7-10(9)13(15)16/h5-7,12H,3-4H2,1-2H3.
What are the key properties of ethyl 4-(ethylamino)-3-nitrobenzoate?
ethyl 4-(ethylamino)-3-nitrobenzoate has a molecular weight of 238.24 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(ethylamino)-3-nitrobenzoate is sourced from PubChem (CID 3728418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).