4-nitro-2-(quinolin-8-yliminomethyl)phenol

C16H11N3O3 — CID 796535

IUPAC4-nitro-2-(quinolin-8-yliminomethyl)phenol
SMILESO=[N+]([O-])c1ccc(O)c(/C=N/c2cccc3cccnc23)c1
InChIInChI=1S/C16H11N3O3/c20-15-7-6-13(19(21)22)9-12(15)10-18-14-5-1-3-11-4-2-8-17-16(11)14/h1-10,20H/b18-10+
InChIKeyHTTIIADQECIAKC-VCHYOVAHSA-N
MW293.28 g/mol
LogP3.60
Rot. Bonds3

About 4-nitro-2-(quinolin-8-yliminomethyl)phenol

4-nitro-2-(quinolin-8-yliminomethyl)phenol (PubChem CID 796535) has the molecular formula C16H11N3O3 and a molecular weight of 293.28 g/mol. Its IUPAC name is 4-nitro-2-(quinolin-8-yliminomethyl)phenol.

Molecular Properties

Compound Name4-nitro-2-(quinolin-8-yliminomethyl)phenol
PubChem CID796535
Molecular FormulaC16H11N3O3
Molecular Weight293.28 g/mol
Exact Mass293.08
IUPAC Name4-nitro-2-(quinolin-8-yliminomethyl)phenol
SMILESO=[N+]([O-])c1ccc(O)c(/C=N/c2cccc3cccnc23)c1
InChIInChI=1S/C16H11N3O3/c20-15-7-6-13(19(21)22)9-12(15)10-18-14-5-1-3-11-4-2-8-17-16(11)14/h1-10,20H/b18-10+
InChIKeyHTTIIADQECIAKC-VCHYOVAHSA-N
XLogP3.60
TPSA88.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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 4-nitro-2-(quinolin-8-yliminomethyl)phenol?
The IUPAC name of 4-nitro-2-(quinolin-8-yliminomethyl)phenol (CID 796535) is 4-nitro-2-(quinolin-8-yliminomethyl)phenol.
What is the SMILES notation for 4-nitro-2-(quinolin-8-yliminomethyl)phenol?
The canonical SMILES for 4-nitro-2-(quinolin-8-yliminomethyl)phenol is O=[N+]([O-])c1ccc(O)c(/C=N/c2cccc3cccnc23)c1.
What is the InChIKey of 4-nitro-2-(quinolin-8-yliminomethyl)phenol?
The InChIKey is HTTIIADQECIAKC-VCHYOVAHSA-N. The full InChI is InChI=1S/C16H11N3O3/c20-15-7-6-13(19(21)22)9-12(15)10-18-14-5-1-3-11-4-2-8-17-16(11)14/h1-10,20H/b18-10+.
What are the key properties of 4-nitro-2-(quinolin-8-yliminomethyl)phenol?
4-nitro-2-(quinolin-8-yliminomethyl)phenol has a molecular weight of 293.28 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-(quinolin-8-yliminomethyl)phenol is sourced from PubChem (CID 796535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).