1-methyl-2-nitro-4-(nitromethyl)benzene

C8H8N2O4 — CID 14871716

IUPAC1-methyl-2-nitro-4-(nitromethyl)benzene
SMILESCc1ccc(C[N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C8H8N2O4/c1-6-2-3-7(5-9(11)12)4-8(6)10(13)14/h2-4H,5H2,1H3
InChIKeyRLUQVYWMXROJSP-UHFFFAOYSA-N
MW196.16 g/mol
LogP1.68
Rot. Bonds3

About 1-methyl-2-nitro-4-(nitromethyl)benzene

1-methyl-2-nitro-4-(nitromethyl)benzene (PubChem CID 14871716) has the molecular formula C8H8N2O4 and a molecular weight of 196.16 g/mol. Its IUPAC name is 1-methyl-2-nitro-4-(nitromethyl)benzene.

Molecular Properties

Compound Name1-methyl-2-nitro-4-(nitromethyl)benzene
PubChem CID14871716
Molecular FormulaC8H8N2O4
Molecular Weight196.16 g/mol
Exact Mass196.05
IUPAC Name1-methyl-2-nitro-4-(nitromethyl)benzene
SMILESCc1ccc(C[N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C8H8N2O4/c1-6-2-3-7(5-9(11)12)4-8(6)10(13)14/h2-4H,5H2,1H3
InChIKeyRLUQVYWMXROJSP-UHFFFAOYSA-N
XLogP1.68
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.16
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(4-methyl-3-nitrophenyl)methanamine
CID 18468134
2-nitro-1,4-bis(nitromethyl)benzene
CID 20531411
N,N-dimethyl-1-(4-methyl-3-nitrophenyl)methanamine
CID 58723694
methyl-methylidene-[(4-methyl-3-nitrophenyl)methyl]-λ4-sulfane
CID 148599913
1,4-dimethyl-2-nitrobenzene
CID 20849377
(4-methyl-3-nitrophenyl)methyl methanesulfonate
CID 20800288
1-[(4-methyl-3-nitrophenyl)methyl]pyrrole-2,5-dione
CID 102248981
1-(4-methyl-3-nitrophenyl)-N-[(2-methylpropan-2-yl)oxy]methanamine
CID 82720069
N-[(4-methyl-3-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine
CID 43222729
2-[(4-methyl-3-nitrophenyl)methylamino]acetic acid
CID 43774185
4-(bromomethyl)-1-methyl-2-nitrobenzene;(4-methyl-3-nitrophenyl)methanol;tribromophosphane
CID 161039553
4-methyl-N-[(4-methyl-3-nitrophenyl)methyl]-3-methylsulfonylaniline
CID 86785176

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-nitro-4-(nitromethyl)benzene?
The IUPAC name of 1-methyl-2-nitro-4-(nitromethyl)benzene (CID 14871716) is 1-methyl-2-nitro-4-(nitromethyl)benzene.
What is the SMILES notation for 1-methyl-2-nitro-4-(nitromethyl)benzene?
The canonical SMILES for 1-methyl-2-nitro-4-(nitromethyl)benzene is Cc1ccc(C[N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 1-methyl-2-nitro-4-(nitromethyl)benzene?
The InChIKey is RLUQVYWMXROJSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O4/c1-6-2-3-7(5-9(11)12)4-8(6)10(13)14/h2-4H,5H2,1H3.
What are the key properties of 1-methyl-2-nitro-4-(nitromethyl)benzene?
1-methyl-2-nitro-4-(nitromethyl)benzene has a molecular weight of 196.16 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-nitro-4-(nitromethyl)benzene is sourced from PubChem (CID 14871716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).