1,2,4-trichloro-3,6-dimethoxy-5-nitrobenzene

C8H6Cl3NO4 — CID 625283

IUPAC1,2,4-trichloro-3,6-dimethoxy-5-nitrobenzene
SMILESCOc1c(Cl)c(Cl)c(OC)c([N+](=O)[O-])c1Cl
InChIInChI=1S/C8H6Cl3NO4/c1-15-7-3(9)4(10)8(16-2)6(5(7)11)12(13)14/h1-2H3
InChIKeySPMBUQVPNIMMQI-UHFFFAOYSA-N
MW286.50 g/mol
LogP3.57
Rot. Bonds3

About 1,2,4-trichloro-3,6-dimethoxy-5-nitrobenzene

1,2,4-trichloro-3,6-dimethoxy-5-nitrobenzene (PubChem CID 625283) has the molecular formula C8H6Cl3NO4 and a molecular weight of 286.50 g/mol. Its IUPAC name is 1,2,4-trichloro-3,6-dimethoxy-5-nitrobenzene.

Molecular Properties

Compound Name1,2,4-trichloro-3,6-dimethoxy-5-nitrobenzene
PubChem CID625283
Molecular FormulaC8H6Cl3NO4
Molecular Weight286.50 g/mol
Exact Mass284.94
IUPAC Name1,2,4-trichloro-3,6-dimethoxy-5-nitrobenzene
SMILESCOc1c(Cl)c(Cl)c(OC)c([N+](=O)[O-])c1Cl
InChIInChI=1S/C8H6Cl3NO4/c1-15-7-3(9)4(10)8(16-2)6(5(7)11)12(13)14/h1-2H3
InChIKeySPMBUQVPNIMMQI-UHFFFAOYSA-N
XLogP3.57
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.50
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,2,3-trimethoxy-4,5,6-trinitrobenzene
CID 15386969
1,5-dichloro-2-methoxy-3,4-dinitrobenzene
CID 154201735
3,5-dimethoxy-2,4,6-trinitrophenol
CID 87251966
1,2,4,5-tetrafluoro-3-methoxy-6-nitrobenzene
CID 4261372
1,3-difluoro-5-methoxy-2,4,6-trinitrobenzene
CID 156781036
1-methoxy-2,3,4,6-tetramethyl-5-nitrobenzene
CID 20644944
1,3-dichloro-4-methoxy-2-nitrobenzene
CID 20513886
2-methoxy-1,3,4-trinitrobenzene
CID 13213780
2-chloro-3-methoxy-1-methyl-4-nitrobenzene
CID 119002827
3-chloro-1,2-dimethoxy-4-nitro-5-[(Z)-2-prop-2-enoxyethenyl]benzene
CID 46918499
2-methoxy-4-(3-methoxy-2,4,6-trinitrophenyl)-1,3,5-trinitrobenzene
CID 14927168
2-chloro-6-methoxy-4-methyl-3-nitropyridine
CID 146235051

Frequently Asked Questions

What is the IUPAC name of 1,2,4-trichloro-3,6-dimethoxy-5-nitrobenzene?
The IUPAC name of 1,2,4-trichloro-3,6-dimethoxy-5-nitrobenzene (CID 625283) is 1,2,4-trichloro-3,6-dimethoxy-5-nitrobenzene.
What is the SMILES notation for 1,2,4-trichloro-3,6-dimethoxy-5-nitrobenzene?
The canonical SMILES for 1,2,4-trichloro-3,6-dimethoxy-5-nitrobenzene is COc1c(Cl)c(Cl)c(OC)c([N+](=O)[O-])c1Cl.
What is the InChIKey of 1,2,4-trichloro-3,6-dimethoxy-5-nitrobenzene?
The InChIKey is SPMBUQVPNIMMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Cl3NO4/c1-15-7-3(9)4(10)8(16-2)6(5(7)11)12(13)14/h1-2H3.
What are the key properties of 1,2,4-trichloro-3,6-dimethoxy-5-nitrobenzene?
1,2,4-trichloro-3,6-dimethoxy-5-nitrobenzene has a molecular weight of 286.50 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4-trichloro-3,6-dimethoxy-5-nitrobenzene is sourced from PubChem (CID 625283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).