10-methyl-9-(3-nitrophenyl)acridin-10-ium iodide

C20H15IN2O2 — CID 164611367

IUPAC10-methyl-9-(3-nitrophenyl)acridin-10-ium iodide
SMILESC[n+]1c2ccccc2c(-c2cccc([N+](=O)[O-])c2)c2ccccc21.[I-]
InChIInChI=1S/C20H15N2O2.HI/c1-21-18-11-4-2-9-16(18)20(17-10-3-5-12-19(17)21)14-7-6-8-15(13-14)22(23)24;/h2-13H,1H3;1H/q+1;/p-1
InChIKeyQJPNMIJQXJHODY-UHFFFAOYSA-M
MW442.26 g/mol
LogP1.40
Rot. Bonds2

About 10-methyl-9-(3-nitrophenyl)acridin-10-ium iodide

10-methyl-9-(3-nitrophenyl)acridin-10-ium iodide (PubChem CID 164611367) has the molecular formula C20H15IN2O2 and a molecular weight of 442.26 g/mol. Its IUPAC name is 10-methyl-9-(3-nitrophenyl)acridin-10-ium iodide.

Molecular Properties

Compound Name10-methyl-9-(3-nitrophenyl)acridin-10-ium iodide
PubChem CID164611367
Molecular FormulaC20H15IN2O2
Molecular Weight442.26 g/mol
Exact Mass442.02
IUPAC Name10-methyl-9-(3-nitrophenyl)acridin-10-ium iodide
SMILESC[n+]1c2ccccc2c(-c2cccc([N+](=O)[O-])c2)c2ccccc21.[I-]
InChIInChI=1S/C20H15N2O2.HI/c1-21-18-11-4-2-9-16(18)20(17-10-3-5-12-19(17)21)14-7-6-8-15(13-14)22(23)24;/h2-13H,1H3;1H/q+1;/p-1
InChIKeyQJPNMIJQXJHODY-UHFFFAOYSA-M
XLogP1.40
TPSA47.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.26
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

10-methyl-9-(4-nitrophenyl)acridin-10-ium tetrafluoroborate
CID 164677656
1-(3-nitrophenyl)-3-phenylbenzene
CID 12623202
1,1'-biphenyl;1,3-dinitrobenzene
CID 174540087
(4-nitrophenyl) 10-methylacridin-10-ium-9-carboxylate
CID 15869224
formic acid;1-nitro-3-phenylbenzene
CID 158057338
3-amino-4-(3-nitrophenyl)cyclobut-3-ene-1,2-dione
CID 142659202
10-methyl-2,7-dinitro-9-(2,3,4,5,6-pentafluorophenyl)acridin-10-ium
CID 177117652
1-methyl-4-[2-(3-nitrophenyl)ethenyl]cinnolin-1-ium
CID 54157738
3-methyl-2-[(E)-2-(3-nitrophenyl)ethenyl]-1,3-benzothiazol-3-ium
CID 5473528
CID 66849213
CID 66849213
1-(4-tert-butylphenyl)-3-nitrobenzene
CID 67097835
2,6-dimethyl-4-(3-nitrophenyl)pyridine
CID 3016152

Frequently Asked Questions

What is the IUPAC name of 10-methyl-9-(3-nitrophenyl)acridin-10-ium iodide?
The IUPAC name of 10-methyl-9-(3-nitrophenyl)acridin-10-ium iodide (CID 164611367) is 10-methyl-9-(3-nitrophenyl)acridin-10-ium iodide.
What is the SMILES notation for 10-methyl-9-(3-nitrophenyl)acridin-10-ium iodide?
The canonical SMILES for 10-methyl-9-(3-nitrophenyl)acridin-10-ium iodide is C[n+]1c2ccccc2c(-c2cccc([N+](=O)[O-])c2)c2ccccc21.[I-].
What is the InChIKey of 10-methyl-9-(3-nitrophenyl)acridin-10-ium iodide?
The InChIKey is QJPNMIJQXJHODY-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H15N2O2.HI/c1-21-18-11-4-2-9-16(18)20(17-10-3-5-12-19(17)21)14-7-6-8-15(13-14)22(23)24;/h2-13H,1H3;1H/q+1;/p-1.
What are the key properties of 10-methyl-9-(3-nitrophenyl)acridin-10-ium iodide?
10-methyl-9-(3-nitrophenyl)acridin-10-ium iodide has a molecular weight of 442.26 g/mol, XLogP of 1.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methyl-9-(3-nitrophenyl)acridin-10-ium iodide is sourced from PubChem (CID 164611367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).