4-(4-methoxyphenyl)-8-(3-nitrophenyl)cinnoline

C21H15N3O3 — CID 15891219

IUPAC4-(4-methoxyphenyl)-8-(3-nitrophenyl)cinnoline
SMILESCOc1ccc(-c2cnnc3c(-c4cccc([N+](=O)[O-])c4)cccc23)cc1
InChIInChI=1S/C21H15N3O3/c1-27-17-10-8-14(9-11-17)20-13-22-23-21-18(6-3-7-19(20)21)15-4-2-5-16(12-15)24(25)26/h2-13H,1H3
InChIKeySHMGDKDRQYBWPY-UHFFFAOYSA-N
MW357.37 g/mol
LogP4.88
Rot. Bonds4

About 4-(4-methoxyphenyl)-8-(3-nitrophenyl)cinnoline

4-(4-methoxyphenyl)-8-(3-nitrophenyl)cinnoline (PubChem CID 15891219) has the molecular formula C21H15N3O3 and a molecular weight of 357.37 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-8-(3-nitrophenyl)cinnoline.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-8-(3-nitrophenyl)cinnoline
PubChem CID15891219
Molecular FormulaC21H15N3O3
Molecular Weight357.37 g/mol
Exact Mass357.11
IUPAC Name4-(4-methoxyphenyl)-8-(3-nitrophenyl)cinnoline
SMILESCOc1ccc(-c2cnnc3c(-c4cccc([N+](=O)[O-])c4)cccc23)cc1
InChIInChI=1S/C21H15N3O3/c1-27-17-10-8-14(9-11-17)20-13-22-23-21-18(6-3-7-19(20)21)15-4-2-5-16(12-15)24(25)26/h2-13H,1H3
InChIKeySHMGDKDRQYBWPY-UHFFFAOYSA-N
XLogP4.88
TPSA78.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 54.88
H-Bond Donors ≤ 50
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 4-(4-methoxyphenyl)-8-(3-nitrophenyl)cinnoline?
The IUPAC name of 4-(4-methoxyphenyl)-8-(3-nitrophenyl)cinnoline (CID 15891219) is 4-(4-methoxyphenyl)-8-(3-nitrophenyl)cinnoline.
What is the SMILES notation for 4-(4-methoxyphenyl)-8-(3-nitrophenyl)cinnoline?
The canonical SMILES for 4-(4-methoxyphenyl)-8-(3-nitrophenyl)cinnoline is COc1ccc(-c2cnnc3c(-c4cccc([N+](=O)[O-])c4)cccc23)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-8-(3-nitrophenyl)cinnoline?
The InChIKey is SHMGDKDRQYBWPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O3/c1-27-17-10-8-14(9-11-17)20-13-22-23-21-18(6-3-7-19(20)21)15-4-2-5-16(12-15)24(25)26/h2-13H,1H3.
What are the key properties of 4-(4-methoxyphenyl)-8-(3-nitrophenyl)cinnoline?
4-(4-methoxyphenyl)-8-(3-nitrophenyl)cinnoline has a molecular weight of 357.37 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-8-(3-nitrophenyl)cinnoline is sourced from PubChem (CID 15891219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).