(4E)-2-methyl-4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid

C22H18N2O4 — CID 45463969

IUPAC(4E)-2-methyl-4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
SMILESCC1C/C(=C\c2cccc([N+](=O)[O-])c2)c2nc3ccccc3c(C(=O)O)c2C1
InChIInChI=1S/C22H18N2O4/c1-13-9-15(11-14-5-4-6-16(12-14)24(27)28)21-18(10-13)20(22(25)26)17-7-2-3-8-19(17)23-21/h2-8,11-13H,9-10H2,1H3,(H,25,26)/b15-11+
InChIKeyYZSLBWIMXHUYEX-RVDMUPIBSA-N
MW374.40 g/mol
LogP4.96
Rot. Bonds3

About (4E)-2-methyl-4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid

(4E)-2-methyl-4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid (PubChem CID 45463969) has the molecular formula C22H18N2O4 and a molecular weight of 374.40 g/mol. Its IUPAC name is (4E)-2-methyl-4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid.

Molecular Properties

Compound Name(4E)-2-methyl-4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
PubChem CID45463969
Molecular FormulaC22H18N2O4
Molecular Weight374.40 g/mol
Exact Mass374.13
IUPAC Name(4E)-2-methyl-4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
SMILESCC1C/C(=C\c2cccc([N+](=O)[O-])c2)c2nc3ccccc3c(C(=O)O)c2C1
InChIInChI=1S/C22H18N2O4/c1-13-9-15(11-14-5-4-6-16(12-14)24(27)28)21-18(10-13)20(22(25)26)17-7-2-3-8-19(17)23-21/h2-8,11-13H,9-10H2,1H3,(H,25,26)/b15-11+
InChIKeyYZSLBWIMXHUYEX-RVDMUPIBSA-N
XLogP4.96
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4E)-2-methyl-4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(3-fluorophenyl)methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 4023473
(2R,4E)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate
CID 7062766
(4E)-4-[[4-(3,4-dichlorophenyl)phenyl]methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 171480887
2-tert-butyl-4-[(4-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 3670537
2-methyl-4-[[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 4034769
(2R,4Z)-4-(furan-2-ylmethylidene)-2-methyl-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 7716509
(2S,4E)-4-[(2-methoxyphenyl)methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 7984804
4-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 4847960
2-tert-butyl-4-[(3-fluorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 5219614
[(1R)-1-cyanoethyl] (2S,4E)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate
CID 7198854
4-(4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carbonyl)-1,4-diazepane-1-carboxamide
CID 72687319
(4E)-4-[[4-[2,6-dichloro-4-(trifluoromethyl)phenyl]phenyl]methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 171480907

Frequently Asked Questions

What is the IUPAC name of (4E)-2-methyl-4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid?
The IUPAC name of (4E)-2-methyl-4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid (CID 45463969) is (4E)-2-methyl-4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid.
What is the SMILES notation for (4E)-2-methyl-4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid?
The canonical SMILES for (4E)-2-methyl-4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid is CC1C/C(=C\c2cccc([N+](=O)[O-])c2)c2nc3ccccc3c(C(=O)O)c2C1.
What is the InChIKey of (4E)-2-methyl-4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid?
The InChIKey is YZSLBWIMXHUYEX-RVDMUPIBSA-N. The full InChI is InChI=1S/C22H18N2O4/c1-13-9-15(11-14-5-4-6-16(12-14)24(27)28)21-18(10-13)20(22(25)26)17-7-2-3-8-19(17)23-21/h2-8,11-13H,9-10H2,1H3,(H,25,26)/b15-11+.
What are the key properties of (4E)-2-methyl-4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid?
(4E)-2-methyl-4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid has a molecular weight of 374.40 g/mol, XLogP of 4.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-methyl-4-[(3-nitrophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid is sourced from PubChem (CID 45463969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).