(4-nitrophenyl) 9-chloro-6-methylacridine-4-carboxylate

C21H13ClN2O4 — CID 71402976

IUPAC(4-nitrophenyl) 9-chloro-6-methylacridine-4-carboxylate
SMILESCc1ccc2c(Cl)c3cccc(C(=O)Oc4ccc([N+](=O)[O-])cc4)c3nc2c1
InChIInChI=1S/C21H13ClN2O4/c1-12-5-10-15-18(11-12)23-20-16(19(15)22)3-2-4-17(20)21(25)28-14-8-6-13(7-9-14)24(26)27/h2-11H,1H3
InChIKeyINEMBLDSWFWQRS-UHFFFAOYSA-N
MW392.80 g/mol
LogP5.48
Rot. Bonds3

About (4-nitrophenyl) 9-chloro-6-methylacridine-4-carboxylate

(4-nitrophenyl) 9-chloro-6-methylacridine-4-carboxylate (PubChem CID 71402976) has the molecular formula C21H13ClN2O4 and a molecular weight of 392.80 g/mol. Its IUPAC name is (4-nitrophenyl) 9-chloro-6-methylacridine-4-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl) 9-chloro-6-methylacridine-4-carboxylate
PubChem CID71402976
Molecular FormulaC21H13ClN2O4
Molecular Weight392.80 g/mol
Exact Mass392.06
IUPAC Name(4-nitrophenyl) 9-chloro-6-methylacridine-4-carboxylate
SMILESCc1ccc2c(Cl)c3cccc(C(=O)Oc4ccc([N+](=O)[O-])cc4)c3nc2c1
InChIInChI=1S/C21H13ClN2O4/c1-12-5-10-15-18(11-12)23-20-16(19(15)22)3-2-4-17(20)21(25)28-14-8-6-13(7-9-14)24(26)27/h2-11H,1H3
InChIKeyINEMBLDSWFWQRS-UHFFFAOYSA-N
XLogP5.48
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.80
LogP ≤ 55.48
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

9-chloro-5-methoxy-3-nitroacridine
CID 10708528
(4-nitrophenyl) 9H-carbazole-4-carboxylate
CID 174494488
(4-nitrophenyl) 2-bromobenzoate
CID 532492
1-O-(4-nitrophenyl) 2-O-phosphanyl benzene-1,2-dicarboxylate
CID 174914751
(4-chloro-3,5-dimethylphenyl) 4-nitrobenzoate
CID 917997
(4-acetylphenyl) 2-chloro-5-nitrobenzoate
CID 775373
(3-nitrophenyl) 3-methyl-2-nitrobenzoate
CID 7926062
(4-nitrophenyl) (E)-3-(3-methylphenyl)prop-2-enoate
CID 43000272
[4-[(4-methylphenyl)carbamoyl]phenyl] 2-chloro-4-nitrobenzoate
CID 19176314
1-O-(4-methylphenyl) 6-O-(4-nitrophenyl) (E)-hex-3-enedioate
CID 89171427
(2,4-dimethylphenyl) 2-methyl-5-nitrobenzoate
CID 60596866
(4-chloro-3,5-dimethylphenyl) 2-nitrobenzoate
CID 802677

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 9-chloro-6-methylacridine-4-carboxylate?
The IUPAC name of (4-nitrophenyl) 9-chloro-6-methylacridine-4-carboxylate (CID 71402976) is (4-nitrophenyl) 9-chloro-6-methylacridine-4-carboxylate.
What is the SMILES notation for (4-nitrophenyl) 9-chloro-6-methylacridine-4-carboxylate?
The canonical SMILES for (4-nitrophenyl) 9-chloro-6-methylacridine-4-carboxylate is Cc1ccc2c(Cl)c3cccc(C(=O)Oc4ccc([N+](=O)[O-])cc4)c3nc2c1.
What is the InChIKey of (4-nitrophenyl) 9-chloro-6-methylacridine-4-carboxylate?
The InChIKey is INEMBLDSWFWQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClN2O4/c1-12-5-10-15-18(11-12)23-20-16(19(15)22)3-2-4-17(20)21(25)28-14-8-6-13(7-9-14)24(26)27/h2-11H,1H3.
What are the key properties of (4-nitrophenyl) 9-chloro-6-methylacridine-4-carboxylate?
(4-nitrophenyl) 9-chloro-6-methylacridine-4-carboxylate has a molecular weight of 392.80 g/mol, XLogP of 5.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 9-chloro-6-methylacridine-4-carboxylate is sourced from PubChem (CID 71402976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).