2-[6-(4-butylphenyl)-3-pyridinyl]-6-nitroquinoline-4-carboxylic acid

C25H21N3O4 — CID 167502258

IUPAC2-[6-(4-butylphenyl)-3-pyridinyl]-6-nitroquinoline-4-carboxylic acid
SMILESCCCCc1ccc(-c2ccc(-c3cc(C(=O)O)c4cc([N+](=O)[O-])ccc4n3)cn2)cc1
InChIInChI=1S/C25H21N3O4/c1-2-3-4-16-5-7-17(8-6-16)22-11-9-18(15-26-22)24-14-21(25(29)30)20-13-19(28(31)32)10-12-23(20)27-24/h5-15H,2-4H2,1H3,(H,29,30)
InChIKeyAFRROEQBTYBDGI-UHFFFAOYSA-N
MW427.46 g/mol
LogP5.91
Rot. Bonds7

About 2-[6-(4-butylphenyl)-3-pyridinyl]-6-nitroquinoline-4-carboxylic acid

2-[6-(4-butylphenyl)-3-pyridinyl]-6-nitroquinoline-4-carboxylic acid (PubChem CID 167502258) has the molecular formula C25H21N3O4 and a molecular weight of 427.46 g/mol. Its IUPAC name is 2-[6-(4-butylphenyl)-3-pyridinyl]-6-nitroquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[6-(4-butylphenyl)-3-pyridinyl]-6-nitroquinoline-4-carboxylic acid
PubChem CID167502258
Molecular FormulaC25H21N3O4
Molecular Weight427.46 g/mol
Exact Mass427.15
IUPAC Name2-[6-(4-butylphenyl)-3-pyridinyl]-6-nitroquinoline-4-carboxylic acid
SMILESCCCCc1ccc(-c2ccc(-c3cc(C(=O)O)c4cc([N+](=O)[O-])ccc4n3)cn2)cc1
InChIInChI=1S/C25H21N3O4/c1-2-3-4-16-5-7-17(8-6-16)22-11-9-18(15-26-22)24-14-21(25(29)30)20-13-19(28(31)32)10-12-23(20)27-24/h5-15H,2-4H2,1H3,(H,29,30)
InChIKeyAFRROEQBTYBDGI-UHFFFAOYSA-N
XLogP5.91
TPSA106.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.46
LogP ≤ 55.91
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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Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-butylphenyl)-3-pyridinyl]-6-nitroquinoline-4-carboxylic acid?
The IUPAC name of 2-[6-(4-butylphenyl)-3-pyridinyl]-6-nitroquinoline-4-carboxylic acid (CID 167502258) is 2-[6-(4-butylphenyl)-3-pyridinyl]-6-nitroquinoline-4-carboxylic acid.
What is the SMILES notation for 2-[6-(4-butylphenyl)-3-pyridinyl]-6-nitroquinoline-4-carboxylic acid?
The canonical SMILES for 2-[6-(4-butylphenyl)-3-pyridinyl]-6-nitroquinoline-4-carboxylic acid is CCCCc1ccc(-c2ccc(-c3cc(C(=O)O)c4cc([N+](=O)[O-])ccc4n3)cn2)cc1.
What is the InChIKey of 2-[6-(4-butylphenyl)-3-pyridinyl]-6-nitroquinoline-4-carboxylic acid?
The InChIKey is AFRROEQBTYBDGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O4/c1-2-3-4-16-5-7-17(8-6-16)22-11-9-18(15-26-22)24-14-21(25(29)30)20-13-19(28(31)32)10-12-23(20)27-24/h5-15H,2-4H2,1H3,(H,29,30).
What are the key properties of 2-[6-(4-butylphenyl)-3-pyridinyl]-6-nitroquinoline-4-carboxylic acid?
2-[6-(4-butylphenyl)-3-pyridinyl]-6-nitroquinoline-4-carboxylic acid has a molecular weight of 427.46 g/mol, XLogP of 5.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-butylphenyl)-3-pyridinyl]-6-nitroquinoline-4-carboxylic acid is sourced from PubChem (CID 167502258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).