ethyl 3-(6-nitro-2-oxo-3,4-dihydro-1H-quinolin-7-yl)propanoate

C14H16N2O5 — CID 2749821

IUPACethyl 3-(6-nitro-2-oxo-3,4-dihydro-1H-quinolin-7-yl)propanoate
SMILESCCOC(=O)CCc1cc2c(cc1[N+](=O)[O-])CCC(=O)N2
InChIInChI=1S/C14H16N2O5/c1-2-21-14(18)6-4-10-7-11-9(3-5-13(17)15-11)8-12(10)16(19)20/h7-8H,2-6H2,1H3,(H,15,17)
InChIKeyQPNLRNVZLWMUPQ-UHFFFAOYSA-N
MW292.29 g/mol
LogP1.98
Rot. Bonds5

About ethyl 3-(6-nitro-2-oxo-3,4-dihydro-1H-quinolin-7-yl)propanoate

ethyl 3-(6-nitro-2-oxo-3,4-dihydro-1H-quinolin-7-yl)propanoate (PubChem CID 2749821) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is ethyl 3-(6-nitro-2-oxo-3,4-dihydro-1H-quinolin-7-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(6-nitro-2-oxo-3,4-dihydro-1H-quinolin-7-yl)propanoate
PubChem CID2749821
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Nameethyl 3-(6-nitro-2-oxo-3,4-dihydro-1H-quinolin-7-yl)propanoate
SMILESCCOC(=O)CCc1cc2c(cc1[N+](=O)[O-])CCC(=O)N2
InChIInChI=1S/C14H16N2O5/c1-2-21-14(18)6-4-10-7-11-9(3-5-13(17)15-11)8-12(10)16(19)20/h7-8H,2-6H2,1H3,(H,15,17)
InChIKeyQPNLRNVZLWMUPQ-UHFFFAOYSA-N
XLogP1.98
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 51.98
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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Related Compounds

7-methyl-6-nitro-3,4-dihydro-1H-quinolin-2-one
CID 66881586
ethyl 3-(4-amino-2-nitrophenyl)propanoate
CID 89337654
3-[methyl-(6-nitro-2-oxo-3,4-dihydro-1H-quinolin-7-yl)amino]propanoic acid
CID 122059567
ethyl 3-(5-acetyl-2-nitrophenyl)propanoate
CID 158294898
7-[(2-hydroxy-2-methylpropyl)amino]-6-nitro-3,4-dihydro-1H-quinolin-2-one
CID 115618366
7-[methyl(1-methylsulfanylpropan-2-yl)amino]-6-nitro-3,4-dihydro-1H-quinolin-2-one
CID 133311956
4-[(2S)-2-methyl-6-nitro-1,2,3,4-tetrahydroquinolin-7-yl]butan-2-one
CID 7053327
7-(hexylamino)-6-nitro-3,4-dihydro-1H-quinolin-2-one
CID 115585335
6-(3-hydroxy-2-methylpropyl)sulfanyl-7-nitro-3,4-dihydro-1H-quinolin-2-one
CID 66103519
ethyl 3-(3-methyl-4-nitrophenyl)propanoate
CID 174727646
(2S)-4-methyl-2-[(6-nitro-2-oxo-3,4-dihydro-1H-quinolin-7-yl)amino]pentanoic acid
CID 120964539
4-[(7-nitro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]butanoic acid
CID 43449751

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(6-nitro-2-oxo-3,4-dihydro-1H-quinolin-7-yl)propanoate?
The IUPAC name of ethyl 3-(6-nitro-2-oxo-3,4-dihydro-1H-quinolin-7-yl)propanoate (CID 2749821) is ethyl 3-(6-nitro-2-oxo-3,4-dihydro-1H-quinolin-7-yl)propanoate.
What is the SMILES notation for ethyl 3-(6-nitro-2-oxo-3,4-dihydro-1H-quinolin-7-yl)propanoate?
The canonical SMILES for ethyl 3-(6-nitro-2-oxo-3,4-dihydro-1H-quinolin-7-yl)propanoate is CCOC(=O)CCc1cc2c(cc1[N+](=O)[O-])CCC(=O)N2.
What is the InChIKey of ethyl 3-(6-nitro-2-oxo-3,4-dihydro-1H-quinolin-7-yl)propanoate?
The InChIKey is QPNLRNVZLWMUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5/c1-2-21-14(18)6-4-10-7-11-9(3-5-13(17)15-11)8-12(10)16(19)20/h7-8H,2-6H2,1H3,(H,15,17).
What are the key properties of ethyl 3-(6-nitro-2-oxo-3,4-dihydro-1H-quinolin-7-yl)propanoate?
ethyl 3-(6-nitro-2-oxo-3,4-dihydro-1H-quinolin-7-yl)propanoate has a molecular weight of 292.29 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(6-nitro-2-oxo-3,4-dihydro-1H-quinolin-7-yl)propanoate is sourced from PubChem (CID 2749821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).