N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-fluoro-4-nitroaniline

C15H14FN3O2 — CID 105358185

IUPACN-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-fluoro-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(NCc2ccc3c(c2)CNC3)c(F)c1
InChIInChI=1S/C15H14FN3O2/c16-14-6-13(19(20)21)3-4-15(14)18-7-10-1-2-11-8-17-9-12(11)5-10/h1-6,17-18H,7-9H2
InChIKeyONZVYTMFQIQWEW-UHFFFAOYSA-N
MW287.29 g/mol
LogP2.95
Rot. Bonds4

About N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-fluoro-4-nitroaniline

N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-fluoro-4-nitroaniline (PubChem CID 105358185) has the molecular formula C15H14FN3O2 and a molecular weight of 287.29 g/mol. Its IUPAC name is N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-fluoro-4-nitroaniline.

Molecular Properties

Compound NameN-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-fluoro-4-nitroaniline
PubChem CID105358185
Molecular FormulaC15H14FN3O2
Molecular Weight287.29 g/mol
Exact Mass287.11
IUPAC NameN-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-fluoro-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(NCc2ccc3c(c2)CNC3)c(F)c1
InChIInChI=1S/C15H14FN3O2/c16-14-6-13(19(20)21)3-4-15(14)18-7-10-1-2-11-8-17-9-12(11)5-10/h1-6,17-18H,7-9H2
InChIKeyONZVYTMFQIQWEW-UHFFFAOYSA-N
XLogP2.95
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 52.95
H-Bond Donors ≤ 52
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 N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-fluoro-4-nitroaniline 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

N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-fluoro-2-nitroaniline
CID 105357843
N-[(4-cyclopropylphenyl)methyl]-2-fluoro-4-nitroaniline
CID 79970234
2-fluoro-4-nitro-N-(1H-pyrrol-3-ylmethyl)aniline
CID 66410071
5-bromo-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-nitroaniline
CID 105358180
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-methyl-3-nitroaniline
CID 105357813
N-[[3-(difluoromethyl)phenyl]methyl]-2-fluoro-4-nitroaniline
CID 115526428
5-[(2-fluoro-4-nitroanilino)methyl]-2-methoxyphenol
CID 60964784
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-methyl-4-nitrobenzenesulfonamide;hydrochloride
CID 120723855
2-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-4-nitroaniline
CID 47364369
2-bromo-4-(2,3-dihydro-1H-isoindol-5-ylmethylamino)-3-fluorobenzonitrile
CID 107537786
4-(2,3-dihydro-1H-isoindol-5-ylmethylamino)-3,5-difluorobenzonitrile
CID 105358064
2-fluoro-4-[(2-fluoro-5-nitroanilino)methyl]phenol
CID 107685495

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-fluoro-4-nitroaniline?
The IUPAC name of N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-fluoro-4-nitroaniline (CID 105358185) is N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-fluoro-4-nitroaniline.
What is the SMILES notation for N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-fluoro-4-nitroaniline?
The canonical SMILES for N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-fluoro-4-nitroaniline is O=[N+]([O-])c1ccc(NCc2ccc3c(c2)CNC3)c(F)c1.
What is the InChIKey of N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-fluoro-4-nitroaniline?
The InChIKey is ONZVYTMFQIQWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN3O2/c16-14-6-13(19(20)21)3-4-15(14)18-7-10-1-2-11-8-17-9-12(11)5-10/h1-6,17-18H,7-9H2.
What are the key properties of N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-fluoro-4-nitroaniline?
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-fluoro-4-nitroaniline has a molecular weight of 287.29 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-fluoro-4-nitroaniline is sourced from PubChem (CID 105358185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).