N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-nitroaniline

C15H14N2O4 — CID 33106856

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-nitroaniline
SMILESO=[N+]([O-])c1ccccc1NCc1ccc2c(c1)OCCO2
InChIInChI=1S/C15H14N2O4/c18-17(19)13-4-2-1-3-12(13)16-10-11-5-6-14-15(9-11)21-8-7-20-14/h1-6,9,16H,7-8,10H2
InChIKeyYOPLBTZVGAYCAS-UHFFFAOYSA-N
MW286.29 g/mol
LogP2.98
Rot. Bonds4

About N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-nitroaniline

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-nitroaniline (PubChem CID 33106856) has the molecular formula C15H14N2O4 and a molecular weight of 286.29 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-nitroaniline.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-nitroaniline
PubChem CID33106856
Molecular FormulaC15H14N2O4
Molecular Weight286.29 g/mol
Exact Mass286.10
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-nitroaniline
SMILESO=[N+]([O-])c1ccccc1NCc1ccc2c(c1)OCCO2
InChIInChI=1S/C15H14N2O4/c18-17(19)13-4-2-1-3-12(13)16-10-11-5-6-14-15(9-11)21-8-7-20-14/h1-6,9,16H,7-8,10H2
InChIKeyYOPLBTZVGAYCAS-UHFFFAOYSA-N
XLogP2.98
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 52.98
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-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-nitro-4-(trifluoromethyl)aniline
CID 75415547
2-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)benzene-1,2-diamine
CID 115124436
N-cyclopropyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-nitrobenzamide
CID 51300912
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-methyl-3-nitroaniline
CID 43804373
[4-(1,3-benzodioxol-5-ylmethylamino)-3-nitrophenyl]-phenylmethanone
CID 4780108
N-[[4-(aminomethyl)phenyl]methyl]-2-nitroaniline
CID 81091139
4-[(2-nitroanilino)methyl]phenol
CID 43425831
N-cyclopropyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-3-nitrobenzamide
CID 133286961
N-(1,3-benzodioxol-5-ylmethyl)-2-nitrobenzenesulfonamide
CID 591042
N-(1,3-benzodioxol-5-ylmethyl)-3-nitropyridin-1-ium-2-amine
CID 9196194
[3-[(2-nitroanilino)methyl]phenyl]methanol
CID 63312075
N-[(4-cyclopropylphenyl)methyl]-2-nitroaniline
CID 79970017

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-nitroaniline?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-nitroaniline (CID 33106856) is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-nitroaniline.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-nitroaniline?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-nitroaniline is O=[N+]([O-])c1ccccc1NCc1ccc2c(c1)OCCO2.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-nitroaniline?
The InChIKey is YOPLBTZVGAYCAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4/c18-17(19)13-4-2-1-3-12(13)16-10-11-5-6-14-15(9-11)21-8-7-20-14/h1-6,9,16H,7-8,10H2.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-nitroaniline?
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-nitroaniline has a molecular weight of 286.29 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-nitroaniline is sourced from PubChem (CID 33106856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).