4-chloro-2-(methoxymethyl)-1-methyl-3,5-dinitrobenzene

C9H9ClN2O5 — CID 20563836

IUPAC4-chloro-2-(methoxymethyl)-1-methyl-3,5-dinitrobenzene
SMILESCOCc1c(C)cc([N+](=O)[O-])c(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C9H9ClN2O5/c1-5-3-7(11(13)14)8(10)9(12(15)16)6(5)4-17-2/h3H,4H2,1-2H3
InChIKeyFUGJUBNJIKAGIX-UHFFFAOYSA-N
MW260.63 g/mol
LogP2.61
Rot. Bonds4

About 4-chloro-2-(methoxymethyl)-1-methyl-3,5-dinitrobenzene

4-chloro-2-(methoxymethyl)-1-methyl-3,5-dinitrobenzene (PubChem CID 20563836) has the molecular formula C9H9ClN2O5 and a molecular weight of 260.63 g/mol. Its IUPAC name is 4-chloro-2-(methoxymethyl)-1-methyl-3,5-dinitrobenzene.

Molecular Properties

Compound Name4-chloro-2-(methoxymethyl)-1-methyl-3,5-dinitrobenzene
PubChem CID20563836
Molecular FormulaC9H9ClN2O5
Molecular Weight260.63 g/mol
Exact Mass260.02
IUPAC Name4-chloro-2-(methoxymethyl)-1-methyl-3,5-dinitrobenzene
SMILESCOCc1c(C)cc([N+](=O)[O-])c(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C9H9ClN2O5/c1-5-3-7(11(13)14)8(10)9(12(15)16)6(5)4-17-2/h3H,4H2,1-2H3
InChIKeyFUGJUBNJIKAGIX-UHFFFAOYSA-N
XLogP2.61
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.63
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-chloro-1,2,3-trimethyl-5-nitrobenzene
CID 162041077
2,4-dichloro-3-methyl-1,5-dinitrobenzene
CID 619578
1-(5-chloro-2-methyl-4-nitrophenyl)-3-methoxypropan-2-one
CID 115556302
4-chloro-3-methyl-5-nitrophenol
CID 118799935
4-chloro-2-methyl-3,5-dinitrobenzonitrile
CID 20563860
2-bromo-1-tert-butyl-4-chloro-3,5-dinitrobenzene
CID 168875960
4-(methoxymethyl)-2-methyl-6-nitrophenol
CID 131500221
2-chloro-3-methoxy-1-methyl-4-nitrobenzene
CID 119002827
[6-methyl-2,4-dinitro-3-(pentan-3-ylamino)phenyl]methyl 2-chloroacetate
CID 12940766
1-chloro-4-methoxy-2-(methoxymethyl)-5-nitrobenzene
CID 130271092
2,3,4-trichloro-1,5-dinitrobenzene
CID 22875
1-chloro-7-methyl-2,4-dinitronaphthalene
CID 165356913

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(methoxymethyl)-1-methyl-3,5-dinitrobenzene?
The IUPAC name of 4-chloro-2-(methoxymethyl)-1-methyl-3,5-dinitrobenzene (CID 20563836) is 4-chloro-2-(methoxymethyl)-1-methyl-3,5-dinitrobenzene.
What is the SMILES notation for 4-chloro-2-(methoxymethyl)-1-methyl-3,5-dinitrobenzene?
The canonical SMILES for 4-chloro-2-(methoxymethyl)-1-methyl-3,5-dinitrobenzene is COCc1c(C)cc([N+](=O)[O-])c(Cl)c1[N+](=O)[O-].
What is the InChIKey of 4-chloro-2-(methoxymethyl)-1-methyl-3,5-dinitrobenzene?
The InChIKey is FUGJUBNJIKAGIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2O5/c1-5-3-7(11(13)14)8(10)9(12(15)16)6(5)4-17-2/h3H,4H2,1-2H3.
What are the key properties of 4-chloro-2-(methoxymethyl)-1-methyl-3,5-dinitrobenzene?
4-chloro-2-(methoxymethyl)-1-methyl-3,5-dinitrobenzene has a molecular weight of 260.63 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(methoxymethyl)-1-methyl-3,5-dinitrobenzene is sourced from PubChem (CID 20563836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).