propyl 4-(2,4-dinitroanilino)benzoate

C16H15N3O6 — CID 71388032

IUPACpropyl 4-(2,4-dinitroanilino)benzoate
SMILESCCCOC(=O)c1ccc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H15N3O6/c1-2-9-25-16(20)11-3-5-12(6-4-11)17-14-8-7-13(18(21)22)10-15(14)19(23)24/h3-8,10,17H,2,9H2,1H3
InChIKeyUVVVWXCVXMWWKT-UHFFFAOYSA-N
MW345.31 g/mol
LogP3.81
Rot. Bonds7

About propyl 4-(2,4-dinitroanilino)benzoate

propyl 4-(2,4-dinitroanilino)benzoate (PubChem CID 71388032) has the molecular formula C16H15N3O6 and a molecular weight of 345.31 g/mol. Its IUPAC name is propyl 4-(2,4-dinitroanilino)benzoate.

Molecular Properties

Compound Namepropyl 4-(2,4-dinitroanilino)benzoate
PubChem CID71388032
Molecular FormulaC16H15N3O6
Molecular Weight345.31 g/mol
Exact Mass345.10
IUPAC Namepropyl 4-(2,4-dinitroanilino)benzoate
SMILESCCCOC(=O)c1ccc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H15N3O6/c1-2-9-25-16(20)11-3-5-12(6-4-11)17-14-8-7-13(18(21)22)10-15(14)19(23)24/h3-8,10,17H,2,9H2,1H3
InChIKeyUVVVWXCVXMWWKT-UHFFFAOYSA-N
XLogP3.81
TPSA124.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.31
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze propyl 4-(2,4-dinitroanilino)benzoate 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

decyl 3-(2,4-dinitroanilino)benzoate
CID 3094919
ethyl 4-(2-amino-4-nitroanilino)benzoate
CID 54442063
ethyl 4-(2-cyano-4-nitroanilino)benzoate
CID 17221346
2-[4-(4,5-dicyano-2-nitroanilino)benzoyl]oxyethyl-diethylazanium
CID 7327344
4-N-(2,4-dinitrophenyl)-1-N-methylbenzene-1,4-diamine
CID 102249231
butyl 4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzoate
CID 3744088
ethyl 4-[(2,4-dinitrobenzoyl)amino]benzoate
CID 3102908
methyl 4-(4-acetyl-2-nitroanilino)benzoate
CID 100567092
propyl 4-[[2-(4-nitrophenoxy)acetyl]amino]benzoate
CID 4501659
N-[4-(2,4-dinitroanilino)phenyl]-3-methylbutanamide
CID 17194005
1-[4-(2,4-dinitroanilino)phenyl]ethanol
CID 141052609
4-O-[2-(3-nitrophenyl)ethyl] 1-O-propyl benzene-1,4-dicarboxylate
CID 91720637

Frequently Asked Questions

What is the IUPAC name of propyl 4-(2,4-dinitroanilino)benzoate?
The IUPAC name of propyl 4-(2,4-dinitroanilino)benzoate (CID 71388032) is propyl 4-(2,4-dinitroanilino)benzoate.
What is the SMILES notation for propyl 4-(2,4-dinitroanilino)benzoate?
The canonical SMILES for propyl 4-(2,4-dinitroanilino)benzoate is CCCOC(=O)c1ccc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1.
What is the InChIKey of propyl 4-(2,4-dinitroanilino)benzoate?
The InChIKey is UVVVWXCVXMWWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O6/c1-2-9-25-16(20)11-3-5-12(6-4-11)17-14-8-7-13(18(21)22)10-15(14)19(23)24/h3-8,10,17H,2,9H2,1H3.
What are the key properties of propyl 4-(2,4-dinitroanilino)benzoate?
propyl 4-(2,4-dinitroanilino)benzoate has a molecular weight of 345.31 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-(2,4-dinitroanilino)benzoate is sourced from PubChem (CID 71388032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).