N-(1,3-benzodioxol-4-ylmethyl)-4-bromo-3-nitroaniline

C14H11BrN2O4 — CID 79753840

IUPACN-(1,3-benzodioxol-4-ylmethyl)-4-bromo-3-nitroaniline
SMILESO=[N+]([O-])c1cc(NCc2cccc3c2OCO3)ccc1Br
InChIInChI=1S/C14H11BrN2O4/c15-11-5-4-10(6-12(11)17(18)19)16-7-9-2-1-3-13-14(9)21-8-20-13/h1-6,16H,7-8H2
InChIKeyDBFPAFQJEFFJAA-UHFFFAOYSA-N
MW351.16 g/mol
LogP3.70
Rot. Bonds4

About N-(1,3-benzodioxol-4-ylmethyl)-4-bromo-3-nitroaniline

N-(1,3-benzodioxol-4-ylmethyl)-4-bromo-3-nitroaniline (PubChem CID 79753840) has the molecular formula C14H11BrN2O4 and a molecular weight of 351.16 g/mol. Its IUPAC name is N-(1,3-benzodioxol-4-ylmethyl)-4-bromo-3-nitroaniline.

Molecular Properties

Compound NameN-(1,3-benzodioxol-4-ylmethyl)-4-bromo-3-nitroaniline
PubChem CID79753840
Molecular FormulaC14H11BrN2O4
Molecular Weight351.16 g/mol
Exact Mass349.99
IUPAC NameN-(1,3-benzodioxol-4-ylmethyl)-4-bromo-3-nitroaniline
SMILESO=[N+]([O-])c1cc(NCc2cccc3c2OCO3)ccc1Br
InChIInChI=1S/C14H11BrN2O4/c15-11-5-4-10(6-12(11)17(18)19)16-7-9-2-1-3-13-14(9)21-8-20-13/h1-6,16H,7-8H2
InChIKeyDBFPAFQJEFFJAA-UHFFFAOYSA-N
XLogP3.70
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.16
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-(1,3-benzodioxol-4-ylmethyl)-4-methyl-3-nitroaniline
CID 43718277
4-bromo-N-[(2-fluorophenyl)methyl]-3-nitroaniline
CID 79768219
N-(1-benzofuran-3-ylmethyl)-4-bromo-3-nitroaniline
CID 80700535
N-(1,3-benzodioxol-4-ylmethyl)-1-methyl-4-nitropyrazol-3-amine
CID 103079778
4-bromo-N-[(3-chlorophenyl)methyl]-3-nitroaniline
CID 79768308
N-(1,3-benzodioxol-4-ylmethyl)-4-iodoaniline
CID 43583834
4-bromo-N-(1H-indol-3-ylmethyl)-3-nitroaniline
CID 79754427
N-(1,3-benzodioxol-4-ylmethyl)-2-fluoro-4-nitroaniline
CID 61211536
4-bromo-N-(furan-3-ylmethyl)-3-nitroaniline
CID 79768212
N-(1,3-benzodioxol-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-amine
CID 43732597
N-[(2-bromophenyl)methyl]-4-methyl-3-nitroaniline
CID 43425307
5-(1,3-benzodioxol-4-ylmethylamino)-2-hydroxybenzoic acid
CID 127031137

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-4-bromo-3-nitroaniline?
The IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-4-bromo-3-nitroaniline (CID 79753840) is N-(1,3-benzodioxol-4-ylmethyl)-4-bromo-3-nitroaniline.
What is the SMILES notation for N-(1,3-benzodioxol-4-ylmethyl)-4-bromo-3-nitroaniline?
The canonical SMILES for N-(1,3-benzodioxol-4-ylmethyl)-4-bromo-3-nitroaniline is O=[N+]([O-])c1cc(NCc2cccc3c2OCO3)ccc1Br.
What is the InChIKey of N-(1,3-benzodioxol-4-ylmethyl)-4-bromo-3-nitroaniline?
The InChIKey is DBFPAFQJEFFJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2O4/c15-11-5-4-10(6-12(11)17(18)19)16-7-9-2-1-3-13-14(9)21-8-20-13/h1-6,16H,7-8H2.
What are the key properties of N-(1,3-benzodioxol-4-ylmethyl)-4-bromo-3-nitroaniline?
N-(1,3-benzodioxol-4-ylmethyl)-4-bromo-3-nitroaniline has a molecular weight of 351.16 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-4-ylmethyl)-4-bromo-3-nitroaniline is sourced from PubChem (CID 79753840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).