(4-nitrophenyl) 10-methylacridin-10-ium-9-carboxylate

C21H15N2O4+ — CID 15869224

IUPAC(4-nitrophenyl) 10-methylacridin-10-ium-9-carboxylate
SMILESC[n+]1c2ccccc2c(C(=O)Oc2ccc([N+](=O)[O-])cc2)c2ccccc21
InChIInChI=1S/C21H15N2O4/c1-22-18-8-4-2-6-16(18)20(17-7-3-5-9-19(17)22)21(24)27-15-12-10-14(11-13-15)23(25)26/h2-13H,1H3/q+1
InChIKeyWUSYVGVUBHRCGO-UHFFFAOYSA-N
MW359.36 g/mol
LogP3.94
Rot. Bonds3

About (4-nitrophenyl) 10-methylacridin-10-ium-9-carboxylate

(4-nitrophenyl) 10-methylacridin-10-ium-9-carboxylate (PubChem CID 15869224) has the molecular formula C21H15N2O4+ and a molecular weight of 359.36 g/mol. Its IUPAC name is (4-nitrophenyl) 10-methylacridin-10-ium-9-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl) 10-methylacridin-10-ium-9-carboxylate
PubChem CID15869224
Molecular FormulaC21H15N2O4+
Molecular Weight359.36 g/mol
Exact Mass359.10
IUPAC Name(4-nitrophenyl) 10-methylacridin-10-ium-9-carboxylate
SMILESC[n+]1c2ccccc2c(C(=O)Oc2ccc([N+](=O)[O-])cc2)c2ccccc21
InChIInChI=1S/C21H15N2O4/c1-22-18-8-4-2-6-16(18)20(17-7-3-5-9-19(17)22)21(24)27-15-12-10-14(11-13-15)23(25)26/h2-13H,1H3/q+1
InChIKeyWUSYVGVUBHRCGO-UHFFFAOYSA-N
XLogP3.94
TPSA73.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.36
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-chlorophenyl) 10-methylacridin-10-ium-9-carboxylate
CID 4090268
(4-benzoylphenyl) 4-nitrobenzoate
CID 2678928
(4-nitrophenyl) 4-phenylbenzoate
CID 788881
phenyl 10-(2-methanidylpropan-2-yl)acridin-10-ium-9-carboxylate
CID 172523828
10-methyl-9-(4-nitrophenyl)acridin-10-ium tetrafluoroborate
CID 164677656
(4-nitrophenyl) 2-bromobenzoate
CID 532492
1-O-(4-nitrophenyl) 2-O-phosphanyl benzene-1,2-dicarboxylate
CID 174914751
guanidine;(4-nitrophenyl) benzoate
CID 68771606
(4-nitrophenyl) 9H-carbazole-4-carboxylate
CID 174494488
acetic acid;(4-nitrophenyl) hydrogen carbonate
CID 175389451
sodium (4-nitrophenyl) carbonate
CID 172808838
10-methylacridin-10-ium-9-carboxylic acid;yttrium
CID 167515495

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 10-methylacridin-10-ium-9-carboxylate?
The IUPAC name of (4-nitrophenyl) 10-methylacridin-10-ium-9-carboxylate (CID 15869224) is (4-nitrophenyl) 10-methylacridin-10-ium-9-carboxylate.
What is the SMILES notation for (4-nitrophenyl) 10-methylacridin-10-ium-9-carboxylate?
The canonical SMILES for (4-nitrophenyl) 10-methylacridin-10-ium-9-carboxylate is C[n+]1c2ccccc2c(C(=O)Oc2ccc([N+](=O)[O-])cc2)c2ccccc21.
What is the InChIKey of (4-nitrophenyl) 10-methylacridin-10-ium-9-carboxylate?
The InChIKey is WUSYVGVUBHRCGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N2O4/c1-22-18-8-4-2-6-16(18)20(17-7-3-5-9-19(17)22)21(24)27-15-12-10-14(11-13-15)23(25)26/h2-13H,1H3/q+1.
What are the key properties of (4-nitrophenyl) 10-methylacridin-10-ium-9-carboxylate?
(4-nitrophenyl) 10-methylacridin-10-ium-9-carboxylate has a molecular weight of 359.36 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 10-methylacridin-10-ium-9-carboxylate is sourced from PubChem (CID 15869224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).