2-amino-10-methyl-4-phenyl-4H-pyrano[3,2-h]quinolin-10-ium-3-carbonitrile iodide

C20H16IN3O — CID 16682718

IUPAC2-amino-10-methyl-4-phenyl-4H-pyrano[3,2-h]quinolin-10-ium-3-carbonitrile iodide
SMILESC[n+]1cccc2ccc3c(c21)OC(N)=C(C#N)C3c1ccccc1.[I-]
InChIInChI=1S/C20H16N3O.HI/c1-23-11-5-8-14-9-10-15-17(13-6-3-2-4-7-13)16(12-21)20(22)24-19(15)18(14)23;/h2-11,17H,22H2,1H3;1H/q+1;/p-1
InChIKeyDIFLDVDDMRHOMW-UHFFFAOYSA-M
MW441.27 g/mol
LogP-0.11
Rot. Bonds1

About 2-amino-10-methyl-4-phenyl-4H-pyrano[3,2-h]quinolin-10-ium-3-carbonitrile iodide

2-amino-10-methyl-4-phenyl-4H-pyrano[3,2-h]quinolin-10-ium-3-carbonitrile iodide (PubChem CID 16682718) has the molecular formula C20H16IN3O and a molecular weight of 441.27 g/mol. Its IUPAC name is 2-amino-10-methyl-4-phenyl-4H-pyrano[3,2-h]quinolin-10-ium-3-carbonitrile iodide.

Molecular Properties

Compound Name2-amino-10-methyl-4-phenyl-4H-pyrano[3,2-h]quinolin-10-ium-3-carbonitrile iodide
PubChem CID16682718
Molecular FormulaC20H16IN3O
Molecular Weight441.27 g/mol
Exact Mass441.03
IUPAC Name2-amino-10-methyl-4-phenyl-4H-pyrano[3,2-h]quinolin-10-ium-3-carbonitrile iodide
SMILESC[n+]1cccc2ccc3c(c21)OC(N)=C(C#N)C3c1ccccc1.[I-]
InChIInChI=1S/C20H16N3O.HI/c1-23-11-5-8-14-9-10-15-17(13-6-3-2-4-7-13)16(12-21)20(22)24-19(15)18(14)23;/h2-11,17H,22H2,1H3;1H/q+1;/p-1
InChIKeyDIFLDVDDMRHOMW-UHFFFAOYSA-M
XLogP-0.11
TPSA62.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.27
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-10-methyl-4-phenyl-4H-pyrano[3,2-h]quinolin-10-ium-3-carbonitrile iodide?
The IUPAC name of 2-amino-10-methyl-4-phenyl-4H-pyrano[3,2-h]quinolin-10-ium-3-carbonitrile iodide (CID 16682718) is 2-amino-10-methyl-4-phenyl-4H-pyrano[3,2-h]quinolin-10-ium-3-carbonitrile iodide.
What is the SMILES notation for 2-amino-10-methyl-4-phenyl-4H-pyrano[3,2-h]quinolin-10-ium-3-carbonitrile iodide?
The canonical SMILES for 2-amino-10-methyl-4-phenyl-4H-pyrano[3,2-h]quinolin-10-ium-3-carbonitrile iodide is C[n+]1cccc2ccc3c(c21)OC(N)=C(C#N)C3c1ccccc1.[I-].
What is the InChIKey of 2-amino-10-methyl-4-phenyl-4H-pyrano[3,2-h]quinolin-10-ium-3-carbonitrile iodide?
The InChIKey is DIFLDVDDMRHOMW-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H16N3O.HI/c1-23-11-5-8-14-9-10-15-17(13-6-3-2-4-7-13)16(12-21)20(22)24-19(15)18(14)23;/h2-11,17H,22H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-amino-10-methyl-4-phenyl-4H-pyrano[3,2-h]quinolin-10-ium-3-carbonitrile iodide?
2-amino-10-methyl-4-phenyl-4H-pyrano[3,2-h]quinolin-10-ium-3-carbonitrile iodide has a molecular weight of 441.27 g/mol, XLogP of -0.11, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-10-methyl-4-phenyl-4H-pyrano[3,2-h]quinolin-10-ium-3-carbonitrile iodide is sourced from PubChem (CID 16682718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).