N-(1,3-benzodioxol-5-yl)-3,5-dinitropyridin-2-amine

C12H8N4O6 — CID 21329304

IUPACN-(1,3-benzodioxol-5-yl)-3,5-dinitropyridin-2-amine
SMILESO=[N+]([O-])c1cnc(Nc2ccc3c(c2)OCO3)c([N+](=O)[O-])c1
InChIInChI=1S/C12H8N4O6/c17-15(18)8-4-9(16(19)20)12(13-5-8)14-7-1-2-10-11(3-7)22-6-21-10/h1-5H,6H2,(H,13,14)
InChIKeyGDCAFOWROWYWJL-UHFFFAOYSA-N
MW304.22 g/mol
LogP2.37
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-3,5-dinitropyridin-2-amine

N-(1,3-benzodioxol-5-yl)-3,5-dinitropyridin-2-amine (PubChem CID 21329304) has the molecular formula C12H8N4O6 and a molecular weight of 304.22 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-3,5-dinitropyridin-2-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-3,5-dinitropyridin-2-amine
PubChem CID21329304
Molecular FormulaC12H8N4O6
Molecular Weight304.22 g/mol
Exact Mass304.04
IUPAC NameN-(1,3-benzodioxol-5-yl)-3,5-dinitropyridin-2-amine
SMILESO=[N+]([O-])c1cnc(Nc2ccc3c(c2)OCO3)c([N+](=O)[O-])c1
InChIInChI=1S/C12H8N4O6/c17-15(18)8-4-9(16(19)20)12(13-5-8)14-7-1-2-10-11(3-7)22-6-21-10/h1-5H,6H2,(H,13,14)
InChIKeyGDCAFOWROWYWJL-UHFFFAOYSA-N
XLogP2.37
TPSA129.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.22
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-5-yl)-6-chloro-3-nitropyridin-2-amine
CID 21329321
N-(1,3-benzodioxol-5-yl)-5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-amine
CID 23480600
N-(4-tert-butylphenyl)-3,5-dinitropyridin-2-amine
CID 87349158
4-N-(1,3-benzodioxol-5-yl)-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidine-4,6-diamine
CID 23480617
6-N-(1,3-benzodioxol-5-yl)-4-N-(2-chlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23480629
6-N-(1,3-benzodioxol-5-yl)-5-nitro-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 23480532
6-N-(1,3-benzodioxol-5-yl)-5-nitro-4-N-quinolin-8-ylpyrimidine-4,6-diamine
CID 23480603
N-(1,3-benzodioxol-5-yl)-6-nitro-7-piperazin-1-ylquinazolin-4-amine
CID 11728952
N-(1,3-benzodioxol-5-yl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-amine
CID 3496272
4-N,6-N-bis(1,3-benzodioxol-5-yl)pyrimidine-4,5,6-triamine
CID 22542016
N-(1,3-benzodioxol-5-yl)-3-bromo-5-chloropyridin-2-amine
CID 114836575
N-(5-chloro-2-pyridinyl)-3,5-dinitropyridin-2-amine
CID 3097917

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-3,5-dinitropyridin-2-amine?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-3,5-dinitropyridin-2-amine (CID 21329304) is N-(1,3-benzodioxol-5-yl)-3,5-dinitropyridin-2-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-3,5-dinitropyridin-2-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-3,5-dinitropyridin-2-amine is O=[N+]([O-])c1cnc(Nc2ccc3c(c2)OCO3)c([N+](=O)[O-])c1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-3,5-dinitropyridin-2-amine?
The InChIKey is GDCAFOWROWYWJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N4O6/c17-15(18)8-4-9(16(19)20)12(13-5-8)14-7-1-2-10-11(3-7)22-6-21-10/h1-5H,6H2,(H,13,14).
What are the key properties of N-(1,3-benzodioxol-5-yl)-3,5-dinitropyridin-2-amine?
N-(1,3-benzodioxol-5-yl)-3,5-dinitropyridin-2-amine has a molecular weight of 304.22 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-3,5-dinitropyridin-2-amine is sourced from PubChem (CID 21329304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).