2-[3-nitro-4-(quinolin-8-ylamino)benzoyl]benzoic acid

C23H15N3O5 — CID 151718909

IUPAC2-[3-nitro-4-(quinolin-8-ylamino)benzoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)c1ccc(Nc2cccc3cccnc23)c([N+](=O)[O-])c1
InChIInChI=1S/C23H15N3O5/c27-22(16-7-1-2-8-17(16)23(28)29)15-10-11-18(20(13-15)26(30)31)25-19-9-3-5-14-6-4-12-24-21(14)19/h1-13,25H,(H,28,29)
InChIKeyRIDPKYHISYTRLF-UHFFFAOYSA-N
MW413.39 g/mol
LogP4.82
Rot. Bonds6

About 2-[3-nitro-4-(quinolin-8-ylamino)benzoyl]benzoic acid

2-[3-nitro-4-(quinolin-8-ylamino)benzoyl]benzoic acid (PubChem CID 151718909) has the molecular formula C23H15N3O5 and a molecular weight of 413.39 g/mol. Its IUPAC name is 2-[3-nitro-4-(quinolin-8-ylamino)benzoyl]benzoic acid.

Molecular Properties

Compound Name2-[3-nitro-4-(quinolin-8-ylamino)benzoyl]benzoic acid
PubChem CID151718909
Molecular FormulaC23H15N3O5
Molecular Weight413.39 g/mol
Exact Mass413.10
IUPAC Name2-[3-nitro-4-(quinolin-8-ylamino)benzoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)c1ccc(Nc2cccc3cccnc23)c([N+](=O)[O-])c1
InChIInChI=1S/C23H15N3O5/c27-22(16-7-1-2-8-17(16)23(28)29)15-10-11-18(20(13-15)26(30)31)25-19-9-3-5-14-6-4-12-24-21(14)19/h1-13,25H,(H,28,29)
InChIKeyRIDPKYHISYTRLF-UHFFFAOYSA-N
XLogP4.82
TPSA122.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.39
LogP ≤ 54.82
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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Frequently Asked Questions

What is the IUPAC name of 2-[3-nitro-4-(quinolin-8-ylamino)benzoyl]benzoic acid?
The IUPAC name of 2-[3-nitro-4-(quinolin-8-ylamino)benzoyl]benzoic acid (CID 151718909) is 2-[3-nitro-4-(quinolin-8-ylamino)benzoyl]benzoic acid.
What is the SMILES notation for 2-[3-nitro-4-(quinolin-8-ylamino)benzoyl]benzoic acid?
The canonical SMILES for 2-[3-nitro-4-(quinolin-8-ylamino)benzoyl]benzoic acid is O=C(O)c1ccccc1C(=O)c1ccc(Nc2cccc3cccnc23)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[3-nitro-4-(quinolin-8-ylamino)benzoyl]benzoic acid?
The InChIKey is RIDPKYHISYTRLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15N3O5/c27-22(16-7-1-2-8-17(16)23(28)29)15-10-11-18(20(13-15)26(30)31)25-19-9-3-5-14-6-4-12-24-21(14)19/h1-13,25H,(H,28,29).
What are the key properties of 2-[3-nitro-4-(quinolin-8-ylamino)benzoyl]benzoic acid?
2-[3-nitro-4-(quinolin-8-ylamino)benzoyl]benzoic acid has a molecular weight of 413.39 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-nitro-4-(quinolin-8-ylamino)benzoyl]benzoic acid is sourced from PubChem (CID 151718909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).