ethyl 2-[(5-nitroquinolin-6-yl)amino]propanoate

C14H15N3O4 — CID 61499171

IUPACethyl 2-[(5-nitroquinolin-6-yl)amino]propanoate
SMILESCCOC(=O)C(C)Nc1ccc2ncccc2c1[N+](=O)[O-]
InChIInChI=1S/C14H15N3O4/c1-3-21-14(18)9(2)16-12-7-6-11-10(5-4-8-15-11)13(12)17(19)20/h4-9,16H,3H2,1-2H3
InChIKeyHDLGUBMMKVNCEW-UHFFFAOYSA-N
MW289.29 g/mol
LogP2.51
Rot. Bonds5

About ethyl 2-[(5-nitroquinolin-6-yl)amino]propanoate

ethyl 2-[(5-nitroquinolin-6-yl)amino]propanoate (PubChem CID 61499171) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is ethyl 2-[(5-nitroquinolin-6-yl)amino]propanoate.

Molecular Properties

Compound Nameethyl 2-[(5-nitroquinolin-6-yl)amino]propanoate
PubChem CID61499171
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Nameethyl 2-[(5-nitroquinolin-6-yl)amino]propanoate
SMILESCCOC(=O)C(C)Nc1ccc2ncccc2c1[N+](=O)[O-]
InChIInChI=1S/C14H15N3O4/c1-3-21-14(18)9(2)16-12-7-6-11-10(5-4-8-15-11)13(12)17(19)20/h4-9,16H,3H2,1-2H3
InChIKeyHDLGUBMMKVNCEW-UHFFFAOYSA-N
XLogP2.51
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 52.51
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 ethyl 2-[(5-nitroquinolin-6-yl)amino]propanoate?
The IUPAC name of ethyl 2-[(5-nitroquinolin-6-yl)amino]propanoate (CID 61499171) is ethyl 2-[(5-nitroquinolin-6-yl)amino]propanoate.
What is the SMILES notation for ethyl 2-[(5-nitroquinolin-6-yl)amino]propanoate?
The canonical SMILES for ethyl 2-[(5-nitroquinolin-6-yl)amino]propanoate is CCOC(=O)C(C)Nc1ccc2ncccc2c1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[(5-nitroquinolin-6-yl)amino]propanoate?
The InChIKey is HDLGUBMMKVNCEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4/c1-3-21-14(18)9(2)16-12-7-6-11-10(5-4-8-15-11)13(12)17(19)20/h4-9,16H,3H2,1-2H3.
What are the key properties of ethyl 2-[(5-nitroquinolin-6-yl)amino]propanoate?
ethyl 2-[(5-nitroquinolin-6-yl)amino]propanoate has a molecular weight of 289.29 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-nitroquinolin-6-yl)amino]propanoate is sourced from PubChem (CID 61499171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).