N-(4-fluorophenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine

C14H9FN2O4 — CID 778932

IUPACN-(4-fluorophenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine
SMILESO=[N+]([O-])c1cc2c(cc1/C=N/c1ccc(F)cc1)OCO2
InChIInChI=1S/C14H9FN2O4/c15-10-1-3-11(4-2-10)16-7-9-5-13-14(21-8-20-13)6-12(9)17(18)19/h1-7H,8H2/b16-7+
InChIKeyCKUWGMVUVUBUDZ-FRKPEAEDSA-N
MW288.23 g/mol
LogP3.21
Rot. Bonds3

About N-(4-fluorophenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine

N-(4-fluorophenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine (PubChem CID 778932) has the molecular formula C14H9FN2O4 and a molecular weight of 288.23 g/mol. Its IUPAC name is N-(4-fluorophenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine.

Molecular Properties

Compound NameN-(4-fluorophenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine
PubChem CID778932
Molecular FormulaC14H9FN2O4
Molecular Weight288.23 g/mol
Exact Mass288.05
IUPAC NameN-(4-fluorophenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine
SMILESO=[N+]([O-])c1cc2c(cc1/C=N/c1ccc(F)cc1)OCO2
InChIInChI=1S/C14H9FN2O4/c15-10-1-3-11(4-2-10)16-7-9-5-13-14(21-8-20-13)6-12(9)17(18)19/h1-7H,8H2/b16-7+
InChIKeyCKUWGMVUVUBUDZ-FRKPEAEDSA-N
XLogP3.21
TPSA73.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.23
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-(4-fluorophenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine 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

CID 916037
CID 916037
CID 1069651
CID 1069651
CID 1827300
CID 1827300
CID 6906569
CID 6906569
CID 691620
CID 691620
CID 278300
CID 278300
CID 707914
CID 707914
CID 693760
CID 693760
CID 5411761
CID 5411761
CID 5450736
CID 5450736
CID 689797
CID 689797
CID 691428
CID 691428

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine?
The IUPAC name of N-(4-fluorophenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine (CID 778932) is N-(4-fluorophenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine.
What is the SMILES notation for N-(4-fluorophenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine?
The canonical SMILES for N-(4-fluorophenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine is O=[N+]([O-])c1cc2c(cc1/C=N/c1ccc(F)cc1)OCO2.
What is the InChIKey of N-(4-fluorophenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine?
The InChIKey is CKUWGMVUVUBUDZ-FRKPEAEDSA-N. The full InChI is InChI=1S/C14H9FN2O4/c15-10-1-3-11(4-2-10)16-7-9-5-13-14(21-8-20-13)6-12(9)17(18)19/h1-7H,8H2/b16-7+.
What are the key properties of N-(4-fluorophenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine?
N-(4-fluorophenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine has a molecular weight of 288.23 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine is sourced from PubChem (CID 778932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).