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

C7H4Cl3NO2 — CID 71376791

IUPAC1,2,5-trichloro-4-methyl-3-nitrobenzene
SMILESCc1c(Cl)cc(Cl)c(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C7H4Cl3NO2/c1-3-4(8)2-5(9)6(10)7(3)11(12)13/h2H,1H3
InChIKeyMVLXSKXYTRPVGW-UHFFFAOYSA-N
MW240.47 g/mol
LogP3.86
Rot. Bonds1

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

1,2,5-trichloro-4-methyl-3-nitrobenzene (PubChem CID 71376791) has the molecular formula C7H4Cl3NO2 and a molecular weight of 240.47 g/mol. Its IUPAC name is 1,2,5-trichloro-4-methyl-3-nitrobenzene.

Molecular Properties

Compound Name1,2,5-trichloro-4-methyl-3-nitrobenzene
PubChem CID71376791
Molecular FormulaC7H4Cl3NO2
Molecular Weight240.47 g/mol
Exact Mass238.93
IUPAC Name1,2,5-trichloro-4-methyl-3-nitrobenzene
SMILESCc1c(Cl)cc(Cl)c(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C7H4Cl3NO2/c1-3-4(8)2-5(9)6(10)7(3)11(12)13/h2H,1H3
InChIKeyMVLXSKXYTRPVGW-UHFFFAOYSA-N
XLogP3.86
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.47
LogP ≤ 53.86
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

3,4,6-trichloro-2-nitroaniline
CID 3397577
1,2-dichloro-4-fluoro-5-methyl-3-nitrobenzene
CID 175351754
1,3-dichloro-4,5-dimethyl-2-nitrobenzene
CID 20726985
1,5-dichloro-2,3,4-trinitrobenzene
CID 172863590
1-chloro-2,4-dimethyl-3-nitrobenzene
CID 20508440
N-(3,4,6-trichloro-2-nitrophenyl)acetamide
CID 4582781
4-chloro-2-methyl-1,3-dinitro-5-propan-2-ylbenzene
CID 131861051
1,2,5-trichloro-4-ethenyl-3-nitrobenzene
CID 87078021
1-(bromomethyl)-4-chloro-3-methyl-2-nitrobenzene
CID 131028162
4-chloro-2-methyl-3,5-dinitrobenzonitrile
CID 20563860
2,4-dichloro-3-methyl-1,5-dinitrobenzene
CID 619578
4,6-dichloro-2-nitrobenzene-1,3-diamine
CID 131861506

Frequently Asked Questions

What is the IUPAC name of 1,2,5-trichloro-4-methyl-3-nitrobenzene?
The IUPAC name of 1,2,5-trichloro-4-methyl-3-nitrobenzene (CID 71376791) is 1,2,5-trichloro-4-methyl-3-nitrobenzene.
What is the SMILES notation for 1,2,5-trichloro-4-methyl-3-nitrobenzene?
The canonical SMILES for 1,2,5-trichloro-4-methyl-3-nitrobenzene is Cc1c(Cl)cc(Cl)c(Cl)c1[N+](=O)[O-].
What is the InChIKey of 1,2,5-trichloro-4-methyl-3-nitrobenzene?
The InChIKey is MVLXSKXYTRPVGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4Cl3NO2/c1-3-4(8)2-5(9)6(10)7(3)11(12)13/h2H,1H3.
What are the key properties of 1,2,5-trichloro-4-methyl-3-nitrobenzene?
1,2,5-trichloro-4-methyl-3-nitrobenzene has a molecular weight of 240.47 g/mol, XLogP of 3.86, 1 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-methyl-3-nitrobenzene is sourced from PubChem (CID 71376791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).