1-nitro-3,5-bis(nitromethyl)benzene

C8H7N3O6 — CID 20531408

IUPAC1-nitro-3,5-bis(nitromethyl)benzene
SMILESO=[N+]([O-])Cc1cc(C[N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C8H7N3O6/c12-9(13)4-6-1-7(5-10(14)15)3-8(2-6)11(16)17/h1-3H,4-5H2
InChIKeyFCNYRSYWRDTSGZ-UHFFFAOYSA-N
MW241.16 g/mol
LogP1.15
Rot. Bonds5

About 1-nitro-3,5-bis(nitromethyl)benzene

1-nitro-3,5-bis(nitromethyl)benzene (PubChem CID 20531408) has the molecular formula C8H7N3O6 and a molecular weight of 241.16 g/mol. Its IUPAC name is 1-nitro-3,5-bis(nitromethyl)benzene.

Molecular Properties

Compound Name1-nitro-3,5-bis(nitromethyl)benzene
PubChem CID20531408
Molecular FormulaC8H7N3O6
Molecular Weight241.16 g/mol
Exact Mass241.03
IUPAC Name1-nitro-3,5-bis(nitromethyl)benzene
SMILESO=[N+]([O-])Cc1cc(C[N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C8H7N3O6/c12-9(13)4-6-1-7(5-10(14)15)3-8(2-6)11(16)17/h1-3H,4-5H2
InChIKeyFCNYRSYWRDTSGZ-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-3-nitro-5-(nitromethyl)benzene
CID 101326859
[3-(hydroxymethyl)-5-nitrophenyl]methanol
CID 603032
1-(iodomethyl)-3,5-dinitrobenzene
CID 22609073
[3-(aminomethyl)-5-nitrophenyl]methanol
CID 143211941
O-[(3,5-dinitrophenyl)methyl]hydroxylamine
CID 5191653
2-methoxy-1,5-dinitro-3-(nitromethyl)benzene
CID 134879641
1-ethyl-3-(nitromethyl)benzene
CID 86278074
2-(3,5-dinitrophenyl)acetyl chloride
CID 21455466
[3-(nitromethyl)phenyl]methanamine
CID 23338232
2-nitro-1,4-bis(nitromethyl)benzene
CID 20531411
(3-methyl-5-nitrophenyl)methanol
CID 14033015
1-(chloromethyl)-3-fluoro-5-nitrobenzene
CID 56924386

Frequently Asked Questions

What is the IUPAC name of 1-nitro-3,5-bis(nitromethyl)benzene?
The IUPAC name of 1-nitro-3,5-bis(nitromethyl)benzene (CID 20531408) is 1-nitro-3,5-bis(nitromethyl)benzene.
What is the SMILES notation for 1-nitro-3,5-bis(nitromethyl)benzene?
The canonical SMILES for 1-nitro-3,5-bis(nitromethyl)benzene is O=[N+]([O-])Cc1cc(C[N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of 1-nitro-3,5-bis(nitromethyl)benzene?
The InChIKey is FCNYRSYWRDTSGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O6/c12-9(13)4-6-1-7(5-10(14)15)3-8(2-6)11(16)17/h1-3H,4-5H2.
What are the key properties of 1-nitro-3,5-bis(nitromethyl)benzene?
1-nitro-3,5-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 1-nitro-3,5-bis(nitromethyl)benzene is sourced from PubChem (CID 20531408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).