ethyl 3-[4-(dimethylamino)-2-ethylphenyl]-2-nitropropanoate

C15H22N2O4 — CID 101165855

IUPACethyl 3-[4-(dimethylamino)-2-ethylphenyl]-2-nitropropanoate
SMILESCCOC(=O)C(Cc1ccc(N(C)C)cc1CC)[N+](=O)[O-]
InChIInChI=1S/C15H22N2O4/c1-5-11-9-13(16(3)4)8-7-12(11)10-14(17(19)20)15(18)21-6-2/h7-9,14H,5-6,10H2,1-4H3
InChIKeyAFHXOJCDTPTRBQ-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.07
Rot. Bonds7

About ethyl 3-[4-(dimethylamino)-2-ethylphenyl]-2-nitropropanoate

ethyl 3-[4-(dimethylamino)-2-ethylphenyl]-2-nitropropanoate (PubChem CID 101165855) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is ethyl 3-[4-(dimethylamino)-2-ethylphenyl]-2-nitropropanoate.

Molecular Properties

Compound Nameethyl 3-[4-(dimethylamino)-2-ethylphenyl]-2-nitropropanoate
PubChem CID101165855
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Nameethyl 3-[4-(dimethylamino)-2-ethylphenyl]-2-nitropropanoate
SMILESCCOC(=O)C(Cc1ccc(N(C)C)cc1CC)[N+](=O)[O-]
InChIInChI=1S/C15H22N2O4/c1-5-11-9-13(16(3)4)8-7-12(11)10-14(17(19)20)15(18)21-6-2/h7-9,14H,5-6,10H2,1-4H3
InChIKeyAFHXOJCDTPTRBQ-UHFFFAOYSA-N
XLogP2.07
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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 3-[4-(dimethylamino)-2-ethylphenyl]-2-nitropropanoate?
The IUPAC name of ethyl 3-[4-(dimethylamino)-2-ethylphenyl]-2-nitropropanoate (CID 101165855) is ethyl 3-[4-(dimethylamino)-2-ethylphenyl]-2-nitropropanoate.
What is the SMILES notation for ethyl 3-[4-(dimethylamino)-2-ethylphenyl]-2-nitropropanoate?
The canonical SMILES for ethyl 3-[4-(dimethylamino)-2-ethylphenyl]-2-nitropropanoate is CCOC(=O)C(Cc1ccc(N(C)C)cc1CC)[N+](=O)[O-].
What is the InChIKey of ethyl 3-[4-(dimethylamino)-2-ethylphenyl]-2-nitropropanoate?
The InChIKey is AFHXOJCDTPTRBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-5-11-9-13(16(3)4)8-7-12(11)10-14(17(19)20)15(18)21-6-2/h7-9,14H,5-6,10H2,1-4H3.
What are the key properties of ethyl 3-[4-(dimethylamino)-2-ethylphenyl]-2-nitropropanoate?
ethyl 3-[4-(dimethylamino)-2-ethylphenyl]-2-nitropropanoate has a molecular weight of 294.35 g/mol, XLogP of 2.07, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(dimethylamino)-2-ethylphenyl]-2-nitropropanoate is sourced from PubChem (CID 101165855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).