1-methyl-3-nitro-5-(nitromethyl)benzene

C8H8N2O4 — CID 101326859

IUPAC1-methyl-3-nitro-5-(nitromethyl)benzene
SMILESCc1cc(C[N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C8H8N2O4/c1-6-2-7(5-9(11)12)4-8(3-6)10(13)14/h2-4H,5H2,1H3
InChIKeyZUHUIKJTRYKBFC-UHFFFAOYSA-N
MW196.16 g/mol
LogP1.68
Rot. Bonds3

About 1-methyl-3-nitro-5-(nitromethyl)benzene

1-methyl-3-nitro-5-(nitromethyl)benzene (PubChem CID 101326859) has the molecular formula C8H8N2O4 and a molecular weight of 196.16 g/mol. Its IUPAC name is 1-methyl-3-nitro-5-(nitromethyl)benzene.

Molecular Properties

Compound Name1-methyl-3-nitro-5-(nitromethyl)benzene
PubChem CID101326859
Molecular FormulaC8H8N2O4
Molecular Weight196.16 g/mol
Exact Mass196.05
IUPAC Name1-methyl-3-nitro-5-(nitromethyl)benzene
SMILESCc1cc(C[N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C8H8N2O4/c1-6-2-7(5-9(11)12)4-8(3-6)10(13)14/h2-4H,5H2,1H3
InChIKeyZUHUIKJTRYKBFC-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

1-nitro-3,5-bis(nitromethyl)benzene
CID 20531408
(3-methyl-5-nitrophenyl)methanol
CID 14033015
(3-methyl-5-nitrophenyl)methanesulfonic acid
CID 156806193
1-[(3-methyl-5-nitrophenyl)methyl]piperazine
CID 82510494
3-methyl-5-nitrobenzenethiol
CID 91873852
CID 175600480
CID 175600480
1-iodo-3-methyl-5-nitrobenzene
CID 19735219
1-(bromomethyl)-3-chloro-5-nitrobenzene;1-chloro-3-methyl-5-nitrobenzene
CID 87884461
3-(3-methyl-5-nitrophenyl)prop-2-en-1-ol
CID 169453704
1-methyl-3-[(3-nitrophenyl)methyl]benzene
CID 18724473
3-methyl-N-[(3-methylphenyl)methyl]-5-nitroaniline
CID 112649015
4-(3-methyl-5-nitrophenyl)but-3-en-1-ol
CID 170477002

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-nitro-5-(nitromethyl)benzene?
The IUPAC name of 1-methyl-3-nitro-5-(nitromethyl)benzene (CID 101326859) is 1-methyl-3-nitro-5-(nitromethyl)benzene.
What is the SMILES notation for 1-methyl-3-nitro-5-(nitromethyl)benzene?
The canonical SMILES for 1-methyl-3-nitro-5-(nitromethyl)benzene is Cc1cc(C[N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of 1-methyl-3-nitro-5-(nitromethyl)benzene?
The InChIKey is ZUHUIKJTRYKBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O4/c1-6-2-7(5-9(11)12)4-8(3-6)10(13)14/h2-4H,5H2,1H3.
What are the key properties of 1-methyl-3-nitro-5-(nitromethyl)benzene?
1-methyl-3-nitro-5-(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-3-nitro-5-(nitromethyl)benzene is sourced from PubChem (CID 101326859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).