ethyl 3-[(7-chloro-3-nitro-2-oxo-1H-quinolin-4-yl)amino]propanoate

C14H14ClN3O5 — CID 10088592

IUPACethyl 3-[(7-chloro-3-nitro-2-oxo-1H-quinolin-4-yl)amino]propanoate
SMILESCCOC(=O)CCNc1c([N+](=O)[O-])c(=O)[nH]c2cc(Cl)ccc12
InChIInChI=1S/C14H14ClN3O5/c1-2-23-11(19)5-6-16-12-9-4-3-8(15)7-10(9)17-14(20)13(12)18(21)22/h3-4,7H,2,5-6H2,1H3,(H2,16,17,20)
InChIKeyWQNJORXNOGNWJX-UHFFFAOYSA-N
MW339.74 g/mol
LogP2.45
Rot. Bonds6

About ethyl 3-[(7-chloro-3-nitro-2-oxo-1H-quinolin-4-yl)amino]propanoate

ethyl 3-[(7-chloro-3-nitro-2-oxo-1H-quinolin-4-yl)amino]propanoate (PubChem CID 10088592) has the molecular formula C14H14ClN3O5 and a molecular weight of 339.74 g/mol. Its IUPAC name is ethyl 3-[(7-chloro-3-nitro-2-oxo-1H-quinolin-4-yl)amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(7-chloro-3-nitro-2-oxo-1H-quinolin-4-yl)amino]propanoate
PubChem CID10088592
Molecular FormulaC14H14ClN3O5
Molecular Weight339.74 g/mol
Exact Mass339.06
IUPAC Nameethyl 3-[(7-chloro-3-nitro-2-oxo-1H-quinolin-4-yl)amino]propanoate
SMILESCCOC(=O)CCNc1c([N+](=O)[O-])c(=O)[nH]c2cc(Cl)ccc12
InChIInChI=1S/C14H14ClN3O5/c1-2-23-11(19)5-6-16-12-9-4-3-8(15)7-10(9)17-14(20)13(12)18(21)22/h3-4,7H,2,5-6H2,1H3,(H2,16,17,20)
InChIKeyWQNJORXNOGNWJX-UHFFFAOYSA-N
XLogP2.45
TPSA114.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.74
LogP ≤ 52.45
H-Bond Donors ≤ 52
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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Related Compounds

ethyl 3-[(7-chloro-1,4-dioxo-2,3-dihydropyridazino[4,5-b]quinolin-10-yl)amino]propanoate
CID 18929941
ethyl 3-[(7-chloro-2-oxo-3-phenyl-1H-quinolin-4-yl)amino]-3-oxopropanoate
CID 10500272
ethyl 3-(4-chloro-2-iodoanilino)propanoate
CID 107634917
ethyl 3-(5-chloro-2-fluoroanilino)propanoate
CID 43438452
ethyl 3-(4-methyl-2-nitroanilino)propanoate
CID 22405287
ethyl 3-[(7-chloroquinazolin-4-yl)amino]propanoate
CID 51126402
ethyl 7-chloro-2-oxo-4-[[(1R)-1-phenylethyl]amino]-1H-quinoline-3-carboxylate
CID 92888655
ethyl 3-[(5-nitro-1H-pyrazol-4-yl)amino]propanoate
CID 114988498
ethyl 3-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]propanoate
CID 80796696
ethyl 4-(3,5-difluoro-2-nitroanilino)butanoate
CID 115507456
ethyl 4-(2-chloro-6-nitroanilino)butanoate
CID 64578751
ethyl 3-[(2-chloro-5-nitropyrimidin-4-yl)amino]propanoate
CID 114043263

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(7-chloro-3-nitro-2-oxo-1H-quinolin-4-yl)amino]propanoate?
The IUPAC name of ethyl 3-[(7-chloro-3-nitro-2-oxo-1H-quinolin-4-yl)amino]propanoate (CID 10088592) is ethyl 3-[(7-chloro-3-nitro-2-oxo-1H-quinolin-4-yl)amino]propanoate.
What is the SMILES notation for ethyl 3-[(7-chloro-3-nitro-2-oxo-1H-quinolin-4-yl)amino]propanoate?
The canonical SMILES for ethyl 3-[(7-chloro-3-nitro-2-oxo-1H-quinolin-4-yl)amino]propanoate is CCOC(=O)CCNc1c([N+](=O)[O-])c(=O)[nH]c2cc(Cl)ccc12.
What is the InChIKey of ethyl 3-[(7-chloro-3-nitro-2-oxo-1H-quinolin-4-yl)amino]propanoate?
The InChIKey is WQNJORXNOGNWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O5/c1-2-23-11(19)5-6-16-12-9-4-3-8(15)7-10(9)17-14(20)13(12)18(21)22/h3-4,7H,2,5-6H2,1H3,(H2,16,17,20).
What are the key properties of ethyl 3-[(7-chloro-3-nitro-2-oxo-1H-quinolin-4-yl)amino]propanoate?
ethyl 3-[(7-chloro-3-nitro-2-oxo-1H-quinolin-4-yl)amino]propanoate has a molecular weight of 339.74 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(7-chloro-3-nitro-2-oxo-1H-quinolin-4-yl)amino]propanoate is sourced from PubChem (CID 10088592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).