3-nitro-6-(2,3,4,5,6-pentanitrophenyl)benzene-1,2-diamine

C12H6N8O12 — CID 57376603

IUPAC3-nitro-6-(2,3,4,5,6-pentanitrophenyl)benzene-1,2-diamine
SMILESNc1c(-c2c([N+](=O)[O-])c([N+](=O)[O-])c([N+](=O)[O-])c([N+](=O)[O-])c2[N+](=O)[O-])ccc([N+](=O)[O-])c1N
InChIInChI=1S/C12H6N8O12/c13-6-3(1-2-4(7(6)14)15(21)22)5-8(16(23)24)10(18(27)28)12(20(31)32)11(19(29)30)9(5)17(25)26/h1-2H,13-14H2
InChIKeyHNFXEIWTTMVAMC-UHFFFAOYSA-N
MW454.22 g/mol
LogP1.97
Rot. Bonds7

About 3-nitro-6-(2,3,4,5,6-pentanitrophenyl)benzene-1,2-diamine

3-nitro-6-(2,3,4,5,6-pentanitrophenyl)benzene-1,2-diamine (PubChem CID 57376603) has the molecular formula C12H6N8O12 and a molecular weight of 454.22 g/mol. Its IUPAC name is 3-nitro-6-(2,3,4,5,6-pentanitrophenyl)benzene-1,2-diamine.

Molecular Properties

Compound Name3-nitro-6-(2,3,4,5,6-pentanitrophenyl)benzene-1,2-diamine
PubChem CID57376603
Molecular FormulaC12H6N8O12
Molecular Weight454.22 g/mol
Exact Mass454.01
IUPAC Name3-nitro-6-(2,3,4,5,6-pentanitrophenyl)benzene-1,2-diamine
SMILESNc1c(-c2c([N+](=O)[O-])c([N+](=O)[O-])c([N+](=O)[O-])c([N+](=O)[O-])c2[N+](=O)[O-])ccc([N+](=O)[O-])c1N
InChIInChI=1S/C12H6N8O12/c13-6-3(1-2-4(7(6)14)15(21)22)5-8(16(23)24)10(18(27)28)12(20(31)32)11(19(29)30)9(5)17(25)26/h1-2H,13-14H2
InChIKeyHNFXEIWTTMVAMC-UHFFFAOYSA-N
XLogP1.97
TPSA310.88 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.22
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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-methyl-6-nitrobenzene-1,2-diamine
CID 54544550
5-amino-6-nitronaphthalene-1,4-dione
CID 175334838
N-(3-amino-2,4-dinitrophenyl)hydroxylamine
CID 4122102
1,2,3,4,5-pentanitro-6-(2,3,4,5,6-pentanitrophenyl)benzene
CID 13070457
N-(3-amino-2,4-dinitrophenyl)-N-[2-(3-amino-N,2,4-trinitroanilino)ethyl]nitramide
CID 160763059
2,3,5,6-tetranitrobenzene-1,4-diamine
CID 14921108
hydrazine;1,2,3-trinitrobenzene
CID 174855794
1-(2,6-diamino-3-nitrophenyl)ethanone
CID 163623643
1,2-diamino-5-nitroanthracene-9,10-dione
CID 67822246
5,6-dinitro-1,4-dioxonaphthalene-2,3-dicarbonitrile
CID 174525789
1-methyl-6-nitroindazol-7-amine
CID 76846031
2-fluoro-6-nitroaniline;hydrochloride
CID 169225840

Frequently Asked Questions

What is the IUPAC name of 3-nitro-6-(2,3,4,5,6-pentanitrophenyl)benzene-1,2-diamine?
The IUPAC name of 3-nitro-6-(2,3,4,5,6-pentanitrophenyl)benzene-1,2-diamine (CID 57376603) is 3-nitro-6-(2,3,4,5,6-pentanitrophenyl)benzene-1,2-diamine.
What is the SMILES notation for 3-nitro-6-(2,3,4,5,6-pentanitrophenyl)benzene-1,2-diamine?
The canonical SMILES for 3-nitro-6-(2,3,4,5,6-pentanitrophenyl)benzene-1,2-diamine is Nc1c(-c2c([N+](=O)[O-])c([N+](=O)[O-])c([N+](=O)[O-])c([N+](=O)[O-])c2[N+](=O)[O-])ccc([N+](=O)[O-])c1N.
What is the InChIKey of 3-nitro-6-(2,3,4,5,6-pentanitrophenyl)benzene-1,2-diamine?
The InChIKey is HNFXEIWTTMVAMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6N8O12/c13-6-3(1-2-4(7(6)14)15(21)22)5-8(16(23)24)10(18(27)28)12(20(31)32)11(19(29)30)9(5)17(25)26/h1-2H,13-14H2.
What are the key properties of 3-nitro-6-(2,3,4,5,6-pentanitrophenyl)benzene-1,2-diamine?
3-nitro-6-(2,3,4,5,6-pentanitrophenyl)benzene-1,2-diamine has a molecular weight of 454.22 g/mol, XLogP of 1.97, 7 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-6-(2,3,4,5,6-pentanitrophenyl)benzene-1,2-diamine is sourced from PubChem (CID 57376603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).