2-nitro-1,4-bis(nitromethyl)benzene

C8H7N3O6 — CID 20531411

IUPAC2-nitro-1,4-bis(nitromethyl)benzene
SMILESO=[N+]([O-])Cc1ccc(C[N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C8H7N3O6/c12-9(13)4-6-1-2-7(5-10(14)15)8(3-6)11(16)17/h1-3H,4-5H2
InChIKeyKIHLEZGRTXEKJA-UHFFFAOYSA-N
MW241.16 g/mol
LogP1.15
Rot. Bonds5

About 2-nitro-1,4-bis(nitromethyl)benzene

2-nitro-1,4-bis(nitromethyl)benzene (PubChem CID 20531411) has the molecular formula C8H7N3O6 and a molecular weight of 241.16 g/mol. Its IUPAC name is 2-nitro-1,4-bis(nitromethyl)benzene.

Molecular Properties

Compound Name2-nitro-1,4-bis(nitromethyl)benzene
PubChem CID20531411
Molecular FormulaC8H7N3O6
Molecular Weight241.16 g/mol
Exact Mass241.03
IUPAC Name2-nitro-1,4-bis(nitromethyl)benzene
SMILESO=[N+]([O-])Cc1ccc(C[N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C8H7N3O6/c12-9(13)4-6-1-2-7(5-10(14)15)8(3-6)11(16)17/h1-3H,4-5H2
InChIKeyKIHLEZGRTXEKJA-UHFFFAOYSA-N
XLogP1.15
TPSA129.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.16
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

1-methyl-2-nitro-4-(nitromethyl)benzene
CID 14871716
4-methylsulfonyl-2-nitro-1-(nitromethyl)benzene
CID 168866179
2-[4-(2-hydroxyethyl)-3-nitrophenyl]ethanol;methane
CID 146240647
[4-(bromomethyl)-3-nitrophenyl]methanol
CID 139934895
2-[4-(bromomethyl)-2-nitrophenyl]ethanol
CID 68828100
1-ethyl-4-(methoxymethyl)-2-nitrobenzene
CID 12708566
2-chloro-1-fluoro-4-(nitromethyl)benzene
CID 87467608
2-(3-nitro-4-oxidophenyl)acetate
CID 7058138
1-ethyl-3-(nitromethyl)benzene
CID 86278074
[3-(nitromethyl)phenyl]methanamine
CID 23338232
3-[2-(4-ethyl-2-nitrophenyl)ethyl]oxolane
CID 161340759
2-hydroxy-4-(nitromethyl)benzoic acid
CID 19879867

Frequently Asked Questions

What is the IUPAC name of 2-nitro-1,4-bis(nitromethyl)benzene?
The IUPAC name of 2-nitro-1,4-bis(nitromethyl)benzene (CID 20531411) is 2-nitro-1,4-bis(nitromethyl)benzene.
What is the SMILES notation for 2-nitro-1,4-bis(nitromethyl)benzene?
The canonical SMILES for 2-nitro-1,4-bis(nitromethyl)benzene is O=[N+]([O-])Cc1ccc(C[N+](=O)[O-])c([N+](=O)[O-])c1.
What is the InChIKey of 2-nitro-1,4-bis(nitromethyl)benzene?
The InChIKey is KIHLEZGRTXEKJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O6/c12-9(13)4-6-1-2-7(5-10(14)15)8(3-6)11(16)17/h1-3H,4-5H2.
What are the key properties of 2-nitro-1,4-bis(nitromethyl)benzene?
2-nitro-1,4-bis(nitromethyl)benzene has a molecular weight of 241.16 g/mol, XLogP of 1.15, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-1,4-bis(nitromethyl)benzene is sourced from PubChem (CID 20531411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).