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

C15H14BrN3O2 — CID 105358180

IUPAC5-bromo-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-nitroaniline
SMILESO=[N+]([O-])c1ccc(Br)cc1NCc1ccc2c(c1)CNC2
InChIInChI=1S/C15H14BrN3O2/c16-13-3-4-15(19(20)21)14(6-13)18-7-10-1-2-11-8-17-9-12(11)5-10/h1-6,17-18H,7-9H2
InChIKeyDLBNHUGQNFXABI-UHFFFAOYSA-N
MW348.20 g/mol
LogP3.57
Rot. Bonds4

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

5-bromo-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-nitroaniline (PubChem CID 105358180) has the molecular formula C15H14BrN3O2 and a molecular weight of 348.20 g/mol. Its IUPAC name is 5-bromo-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-nitroaniline.

Molecular Properties

Compound Name5-bromo-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-nitroaniline
PubChem CID105358180
Molecular FormulaC15H14BrN3O2
Molecular Weight348.20 g/mol
Exact Mass347.03
IUPAC Name5-bromo-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-nitroaniline
SMILESO=[N+]([O-])c1ccc(Br)cc1NCc1ccc2c(c1)CNC2
InChIInChI=1S/C15H14BrN3O2/c16-13-3-4-15(19(20)21)14(6-13)18-7-10-1-2-11-8-17-9-12(11)5-10/h1-6,17-18H,7-9H2
InChIKeyDLBNHUGQNFXABI-UHFFFAOYSA-N
XLogP3.57
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.20
LogP ≤ 53.57
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'}

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Related Compounds

5-bromo-N-[(4-bromophenyl)methyl]-2-nitroaniline
CID 24902998
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-fluoro-2-nitroaniline
CID 105357843
5-bromo-2-(2,3-dihydro-1H-isoindol-5-ylmethylamino)benzonitrile
CID 105357850
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-methyl-3-nitroaniline
CID 105357813
5-bromo-N-[(3,4-difluorophenyl)methyl]-2-nitroaniline
CID 24903008
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-fluoro-4-nitroaniline
CID 105358185
5-bromo-2-nitro-N-(thiophen-3-ylmethyl)aniline
CID 65343552
N-[(4-bromophenyl)methyl]-5-fluoro-2-nitroaniline
CID 62376062
4-bromo-2-[(4-bromo-3-nitrophenyl)methylamino]benzonitrile
CID 107797243
N-[(3-bromophenyl)methyl]-5-fluoro-2-nitroaniline
CID 58707323
5-bromo-N-(cyclopropylmethyl)-2-nitroaniline
CID 65341443
2-bromo-4-(2,3-dihydro-1H-isoindol-5-ylmethylamino)-3-fluorobenzonitrile
CID 107537786

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-nitroaniline?
The IUPAC name of 5-bromo-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-nitroaniline (CID 105358180) is 5-bromo-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-nitroaniline.
What is the SMILES notation for 5-bromo-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-nitroaniline?
The canonical SMILES for 5-bromo-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-nitroaniline is O=[N+]([O-])c1ccc(Br)cc1NCc1ccc2c(c1)CNC2.
What is the InChIKey of 5-bromo-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-nitroaniline?
The InChIKey is DLBNHUGQNFXABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3O2/c16-13-3-4-15(19(20)21)14(6-13)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 5-bromo-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-nitroaniline?
5-bromo-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-nitroaniline has a molecular weight of 348.20 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-nitroaniline is sourced from PubChem (CID 105358180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).