1,2,5-trichloro-4-ethenyl-3-nitrobenzene

C8H4Cl3NO2 — CID 87078021

IUPAC1,2,5-trichloro-4-ethenyl-3-nitrobenzene
SMILESC=Cc1c(Cl)cc(Cl)c(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C8H4Cl3NO2/c1-2-4-5(9)3-6(10)7(11)8(4)12(13)14/h2-3H,1H2
InChIKeyLZRMIIXTUFCLBJ-UHFFFAOYSA-N
MW252.48 g/mol
LogP4.20
Rot. Bonds2

About 1,2,5-trichloro-4-ethenyl-3-nitrobenzene

1,2,5-trichloro-4-ethenyl-3-nitrobenzene (PubChem CID 87078021) has the molecular formula C8H4Cl3NO2 and a molecular weight of 252.48 g/mol. Its IUPAC name is 1,2,5-trichloro-4-ethenyl-3-nitrobenzene.

Molecular Properties

Compound Name1,2,5-trichloro-4-ethenyl-3-nitrobenzene
PubChem CID87078021
Molecular FormulaC8H4Cl3NO2
Molecular Weight252.48 g/mol
Exact Mass250.93
IUPAC Name1,2,5-trichloro-4-ethenyl-3-nitrobenzene
SMILESC=Cc1c(Cl)cc(Cl)c(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C8H4Cl3NO2/c1-2-4-5(9)3-6(10)7(11)8(4)12(13)14/h2-3H,1H2
InChIKeyLZRMIIXTUFCLBJ-UHFFFAOYSA-N
XLogP4.20
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.48
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

1,5-dichloro-2,3,4-trinitrobenzene
CID 172863590
1,2,5-trichloro-4-methyl-3-nitrobenzene
CID 71376791
3,4,6-trichloro-2-nitroaniline
CID 3397577
N-(3,4,6-trichloro-2-nitrophenyl)acetamide
CID 4582781
4,6-dichloro-2-nitrobenzene-1,3-diamine
CID 131861506
1,2-dichloro-4-fluoro-5-methyl-3-nitrobenzene
CID 175351754
1,2,3-trichloro-4-nitro-5-[(3,4,5-trichloro-2-nitrophenyl)disulfanyl]benzene
CID 174649016
morpholin-4-ium;3,4,6-trichloro-2-nitrophenolate
CID 134088419
5-chloro-2,3,4-trinitrobenzenesulfonic acid
CID 87282306
1-bromo-3,4-dichloro-2-nitrobenzene
CID 118813548
2,4-dichloro-1,5-difluoro-3-nitrobenzene
CID 10911296
6,7-dichloro-1,4-dimethyl-5-nitro-2,3-dihydroquinoxaline
CID 10891110

Frequently Asked Questions

What is the IUPAC name of 1,2,5-trichloro-4-ethenyl-3-nitrobenzene?
The IUPAC name of 1,2,5-trichloro-4-ethenyl-3-nitrobenzene (CID 87078021) is 1,2,5-trichloro-4-ethenyl-3-nitrobenzene.
What is the SMILES notation for 1,2,5-trichloro-4-ethenyl-3-nitrobenzene?
The canonical SMILES for 1,2,5-trichloro-4-ethenyl-3-nitrobenzene is C=Cc1c(Cl)cc(Cl)c(Cl)c1[N+](=O)[O-].
What is the InChIKey of 1,2,5-trichloro-4-ethenyl-3-nitrobenzene?
The InChIKey is LZRMIIXTUFCLBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4Cl3NO2/c1-2-4-5(9)3-6(10)7(11)8(4)12(13)14/h2-3H,1H2.
What are the key properties of 1,2,5-trichloro-4-ethenyl-3-nitrobenzene?
1,2,5-trichloro-4-ethenyl-3-nitrobenzene has a molecular weight of 252.48 g/mol, XLogP of 4.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,5-trichloro-4-ethenyl-3-nitrobenzene is sourced from PubChem (CID 87078021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).