2-methyl-4-nitro-1-phenylperoxybenzene

C13H11NO4 — CID 150369813

IUPAC2-methyl-4-nitro-1-phenylperoxybenzene
SMILESCc1cc([N+](=O)[O-])ccc1OOc1ccccc1
InChIInChI=1S/C13H11NO4/c1-10-9-11(14(15)16)7-8-13(10)18-17-12-5-3-2-4-6-12/h2-9H,1H3
InChIKeyGXMNNKNWIAGVIO-UHFFFAOYSA-N
MW245.23 g/mol
LogP3.28
Rot. Bonds4

About 2-methyl-4-nitro-1-phenylperoxybenzene

2-methyl-4-nitro-1-phenylperoxybenzene (PubChem CID 150369813) has the molecular formula C13H11NO4 and a molecular weight of 245.23 g/mol. Its IUPAC name is 2-methyl-4-nitro-1-phenylperoxybenzene.

Molecular Properties

Compound Name2-methyl-4-nitro-1-phenylperoxybenzene
PubChem CID150369813
Molecular FormulaC13H11NO4
Molecular Weight245.23 g/mol
Exact Mass245.07
IUPAC Name2-methyl-4-nitro-1-phenylperoxybenzene
SMILESCc1cc([N+](=O)[O-])ccc1OOc1ccccc1
InChIInChI=1S/C13H11NO4/c1-10-9-11(14(15)16)7-8-13(10)18-17-12-5-3-2-4-6-12/h2-9H,1H3
InChIKeyGXMNNKNWIAGVIO-UHFFFAOYSA-N
XLogP3.28
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 53.28
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'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

1-(2-methyl-4-nitrophenoxy)naphthalene
CID 13245951
2-[(2-methyl-4-nitrophenoxy)methyl]pyrimidine
CID 162519965
(2-methyl-4-nitrophenyl) 2,2,2-triphenylacetate
CID 158531018
(2-methyl-4-nitrophenyl) naphthalen-1-yl carbonate
CID 174691673
[4-(2-methyl-4-nitrophenoxy)phenyl]carbamic acid
CID 69143527
1-(2-bromoethoxy)-2-methyl-4-nitrobenzene
CID 102536841
phenyl 2-methyl-5-nitrobenzenesulfonate
CID 2268936
2-(2-methyl-4-nitrophenyl)sulfanylnaphthalene
CID 143108301
3-methyl-4-(3-nitrophenoxy)benzonitrile
CID 54915744
1,2-dimethyl-4-nitrobenzene;ethane
CID 90784792
1-methyl-2-(2-methylphenoxy)-4-nitrobenzene
CID 141213326
3-methyl-5-(2-methyl-4-nitrophenoxy)phenol
CID 107680644

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-nitro-1-phenylperoxybenzene?
The IUPAC name of 2-methyl-4-nitro-1-phenylperoxybenzene (CID 150369813) is 2-methyl-4-nitro-1-phenylperoxybenzene.
What is the SMILES notation for 2-methyl-4-nitro-1-phenylperoxybenzene?
The canonical SMILES for 2-methyl-4-nitro-1-phenylperoxybenzene is Cc1cc([N+](=O)[O-])ccc1OOc1ccccc1.
What is the InChIKey of 2-methyl-4-nitro-1-phenylperoxybenzene?
The InChIKey is GXMNNKNWIAGVIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO4/c1-10-9-11(14(15)16)7-8-13(10)18-17-12-5-3-2-4-6-12/h2-9H,1H3.
What are the key properties of 2-methyl-4-nitro-1-phenylperoxybenzene?
2-methyl-4-nitro-1-phenylperoxybenzene has a molecular weight of 245.23 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-nitro-1-phenylperoxybenzene is sourced from PubChem (CID 150369813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).