3-N-(1,3-benzodioxol-5-ylmethyl)-5-nitrobenzene-1,3-diamine

C14H13N3O4 — CID 80806665

IUPAC3-N-(1,3-benzodioxol-5-ylmethyl)-5-nitrobenzene-1,3-diamine
SMILESNc1cc(NCc2ccc3c(c2)OCO3)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H13N3O4/c15-10-4-11(6-12(5-10)17(18)19)16-7-9-1-2-13-14(3-9)21-8-20-13/h1-6,16H,7-8,15H2
InChIKeyUGBFNHGQTMIWFA-UHFFFAOYSA-N
MW287.28 g/mol
LogP2.52
Rot. Bonds4

About 3-N-(1,3-benzodioxol-5-ylmethyl)-5-nitrobenzene-1,3-diamine

3-N-(1,3-benzodioxol-5-ylmethyl)-5-nitrobenzene-1,3-diamine (PubChem CID 80806665) has the molecular formula C14H13N3O4 and a molecular weight of 287.28 g/mol. Its IUPAC name is 3-N-(1,3-benzodioxol-5-ylmethyl)-5-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(1,3-benzodioxol-5-ylmethyl)-5-nitrobenzene-1,3-diamine
PubChem CID80806665
Molecular FormulaC14H13N3O4
Molecular Weight287.28 g/mol
Exact Mass287.09
IUPAC Name3-N-(1,3-benzodioxol-5-ylmethyl)-5-nitrobenzene-1,3-diamine
SMILESNc1cc(NCc2ccc3c(c2)OCO3)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H13N3O4/c15-10-4-11(6-12(5-10)17(18)19)16-7-9-1-2-13-14(3-9)21-8-20-13/h1-6,16H,7-8,15H2
InChIKeyUGBFNHGQTMIWFA-UHFFFAOYSA-N
XLogP2.52
TPSA99.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-N-[(4-chlorophenyl)methyl]-5-nitrobenzene-1,3-diamine
CID 80765251
N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-4-nitroaniline
CID 82863925
1-(4-amino-3-nitrophenyl)-3-(1,3-benzodioxol-5-ylmethyl)thiourea
CID 8628054
N-(1,3-benzodioxol-5-ylmethyl)-4-nitrobenzamide
CID 758504
N-(1,3-benzodioxol-5-ylmethyl)-3-nitropyridin-1-ium-2-amine
CID 9196194
N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-4-nitropyrazol-3-amine
CID 103079898
N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-6-nitroquinazolin-4-amine
CID 19709765
2-N-(1,3-benzodioxol-5-ylmethyl)-3,4-difluorobenzene-1,2-diamine
CID 62906485
2-[2-amino-5-(1,3-benzodioxol-5-ylmethylamino)phenyl]acetonitrile
CID 102624278
N-(1,3-benzodioxol-5-ylmethyl)-2-(2,4-dinitrophenyl)acetamide
CID 3270500
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-nitrobenzoate
CID 2352509
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide
CID 111844259

Frequently Asked Questions

What is the IUPAC name of 3-N-(1,3-benzodioxol-5-ylmethyl)-5-nitrobenzene-1,3-diamine?
The IUPAC name of 3-N-(1,3-benzodioxol-5-ylmethyl)-5-nitrobenzene-1,3-diamine (CID 80806665) is 3-N-(1,3-benzodioxol-5-ylmethyl)-5-nitrobenzene-1,3-diamine.
What is the SMILES notation for 3-N-(1,3-benzodioxol-5-ylmethyl)-5-nitrobenzene-1,3-diamine?
The canonical SMILES for 3-N-(1,3-benzodioxol-5-ylmethyl)-5-nitrobenzene-1,3-diamine is Nc1cc(NCc2ccc3c(c2)OCO3)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-N-(1,3-benzodioxol-5-ylmethyl)-5-nitrobenzene-1,3-diamine?
The InChIKey is UGBFNHGQTMIWFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4/c15-10-4-11(6-12(5-10)17(18)19)16-7-9-1-2-13-14(3-9)21-8-20-13/h1-6,16H,7-8,15H2.
What are the key properties of 3-N-(1,3-benzodioxol-5-ylmethyl)-5-nitrobenzene-1,3-diamine?
3-N-(1,3-benzodioxol-5-ylmethyl)-5-nitrobenzene-1,3-diamine has a molecular weight of 287.28 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(1,3-benzodioxol-5-ylmethyl)-5-nitrobenzene-1,3-diamine is sourced from PubChem (CID 80806665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).