1-chloro-4-(methylperoxymethyl)-2-nitrobenzene

C8H8ClNO4 — CID 89234318

IUPAC1-chloro-4-(methylperoxymethyl)-2-nitrobenzene
SMILESCOOCc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C8H8ClNO4/c1-13-14-5-6-2-3-7(9)8(4-6)10(11)12/h2-4H,5H2,1H3
InChIKeyJZYITQUIDXHEFH-UHFFFAOYSA-N
MW217.61 g/mol
LogP2.33
Rot. Bonds4

About 1-chloro-4-(methylperoxymethyl)-2-nitrobenzene

1-chloro-4-(methylperoxymethyl)-2-nitrobenzene (PubChem CID 89234318) has the molecular formula C8H8ClNO4 and a molecular weight of 217.61 g/mol. Its IUPAC name is 1-chloro-4-(methylperoxymethyl)-2-nitrobenzene.

Molecular Properties

Compound Name1-chloro-4-(methylperoxymethyl)-2-nitrobenzene
PubChem CID89234318
Molecular FormulaC8H8ClNO4
Molecular Weight217.61 g/mol
Exact Mass217.01
IUPAC Name1-chloro-4-(methylperoxymethyl)-2-nitrobenzene
SMILESCOOCc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C8H8ClNO4/c1-13-14-5-6-2-3-7(9)8(4-6)10(11)12/h2-4H,5H2,1H3
InChIKeyJZYITQUIDXHEFH-UHFFFAOYSA-N
XLogP2.33
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.61
LogP ≤ 52.33
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-chloro-4-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]-2-nitrobenzene
CID 112587524
1-chloro-2-nitro-4-(phenylmethoxymethyl)benzene
CID 43350358
1,2,4-trichloro-5-[(4-chloro-3-nitrophenyl)methoxy]benzene
CID 43350426
2-[(4-chloro-3-nitrophenyl)methoxy]-1,3-dimethylbenzene
CID 43350369
1-chloro-4-[(4-methoxyphenyl)methoxy]-2-nitrobenzene
CID 10661416
1-chloro-4-[(4-methylphenyl)methyl]-2-nitrobenzene
CID 59408136
1-chloro-4-[(3-ethylphenoxy)methyl]-2-nitrobenzene
CID 43350457
N-[(4-chloro-3-nitrophenyl)methyl]-2-methoxy-N-methylethanamine
CID 61427202
4-[(4-chloro-3-nitrophenyl)methoxy]benzonitrile
CID 43350403
4-[(4-chloro-3-nitrophenyl)methoxy]-2-fluoro-1-methylbenzene
CID 107169108
1-chloro-4-[(2,4-dibromophenoxy)methyl]-2-nitrobenzene
CID 64719307
N-[(4-chloro-3-nitrophenyl)methyl]-4-methoxyaniline
CID 71710682

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(methylperoxymethyl)-2-nitrobenzene?
The IUPAC name of 1-chloro-4-(methylperoxymethyl)-2-nitrobenzene (CID 89234318) is 1-chloro-4-(methylperoxymethyl)-2-nitrobenzene.
What is the SMILES notation for 1-chloro-4-(methylperoxymethyl)-2-nitrobenzene?
The canonical SMILES for 1-chloro-4-(methylperoxymethyl)-2-nitrobenzene is COOCc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 1-chloro-4-(methylperoxymethyl)-2-nitrobenzene?
The InChIKey is JZYITQUIDXHEFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClNO4/c1-13-14-5-6-2-3-7(9)8(4-6)10(11)12/h2-4H,5H2,1H3.
What are the key properties of 1-chloro-4-(methylperoxymethyl)-2-nitrobenzene?
1-chloro-4-(methylperoxymethyl)-2-nitrobenzene has a molecular weight of 217.61 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(methylperoxymethyl)-2-nitrobenzene is sourced from PubChem (CID 89234318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).