4-[3-(5-nitroquinolin-8-yl)propoxy]-4-oxobutanoic acid

C16H16N2O6 — CID 67874778

IUPAC4-[3-(5-nitroquinolin-8-yl)propoxy]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)OCCCc1ccc([N+](=O)[O-])c2cccnc12
InChIInChI=1S/C16H16N2O6/c19-14(20)7-8-15(21)24-10-2-3-11-5-6-13(18(22)23)12-4-1-9-17-16(11)12/h1,4-6,9H,2-3,7-8,10H2,(H,19,20)
InChIKeyYRZYYJRIENTLFV-UHFFFAOYSA-N
MW332.31 g/mol
LogP2.48
Rot. Bonds8

About 4-[3-(5-nitroquinolin-8-yl)propoxy]-4-oxobutanoic acid

4-[3-(5-nitroquinolin-8-yl)propoxy]-4-oxobutanoic acid (PubChem CID 67874778) has the molecular formula C16H16N2O6 and a molecular weight of 332.31 g/mol. Its IUPAC name is 4-[3-(5-nitroquinolin-8-yl)propoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-(5-nitroquinolin-8-yl)propoxy]-4-oxobutanoic acid
PubChem CID67874778
Molecular FormulaC16H16N2O6
Molecular Weight332.31 g/mol
Exact Mass332.10
IUPAC Name4-[3-(5-nitroquinolin-8-yl)propoxy]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)OCCCc1ccc([N+](=O)[O-])c2cccnc12
InChIInChI=1S/C16H16N2O6/c19-14(20)7-8-15(21)24-10-2-3-11-5-6-13(18(22)23)12-4-1-9-17-16(11)12/h1,4-6,9H,2-3,7-8,10H2,(H,19,20)
InChIKeyYRZYYJRIENTLFV-UHFFFAOYSA-N
XLogP2.48
TPSA119.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(5-nitroquinolin-8-yl)propan-2-one
CID 63199171
ethyl 3-(5-nitroquinolin-8-yl)oxypropanoate
CID 60865673
5-nitroquinoline-8-carboxylic acid
CID 15405331
1-methoxy-3-(5-nitroquinolin-8-yl)propan-2-one
CID 55163350
1-O-methyl 6-O-[(5-nitroquinolin-8-yl)oxymethyl] hexanedioate
CID 149115733
1-cyclopropyl-2-(5-nitroquinolin-8-yl)ethanone
CID 63355452
8-(2-bromopropyl)-5-nitroquinoline
CID 63202831
3-[(8-nitroquinolin-5-yl)amino]propanoic acid
CID 43449368
2-[methyl-(5-nitroquinolin-8-yl)amino]acetic acid
CID 43450052
3-(8-nitroquinolin-5-yl)oxypropanehydrazide
CID 116525701
4-(4-nitronaphthalen-1-yl)oxybutanoic acid
CID 63690121
8-(2-chloro-2-cyclopropylethyl)-5-nitroquinoline
CID 63352924

Frequently Asked Questions

What is the IUPAC name of 4-[3-(5-nitroquinolin-8-yl)propoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[3-(5-nitroquinolin-8-yl)propoxy]-4-oxobutanoic acid (CID 67874778) is 4-[3-(5-nitroquinolin-8-yl)propoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-(5-nitroquinolin-8-yl)propoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[3-(5-nitroquinolin-8-yl)propoxy]-4-oxobutanoic acid is O=C(O)CCC(=O)OCCCc1ccc([N+](=O)[O-])c2cccnc12.
What is the InChIKey of 4-[3-(5-nitroquinolin-8-yl)propoxy]-4-oxobutanoic acid?
The InChIKey is YRZYYJRIENTLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O6/c19-14(20)7-8-15(21)24-10-2-3-11-5-6-13(18(22)23)12-4-1-9-17-16(11)12/h1,4-6,9H,2-3,7-8,10H2,(H,19,20).
What are the key properties of 4-[3-(5-nitroquinolin-8-yl)propoxy]-4-oxobutanoic acid?
4-[3-(5-nitroquinolin-8-yl)propoxy]-4-oxobutanoic acid has a molecular weight of 332.31 g/mol, XLogP of 2.48, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(5-nitroquinolin-8-yl)propoxy]-4-oxobutanoic acid is sourced from PubChem (CID 67874778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).