1,3-dichloro-4,5-dimethyl-2-nitrobenzene

C8H7Cl2NO2 — CID 20726985

IUPAC1,3-dichloro-4,5-dimethyl-2-nitrobenzene
SMILESCc1cc(Cl)c([N+](=O)[O-])c(Cl)c1C
InChIInChI=1S/C8H7Cl2NO2/c1-4-3-6(9)8(11(12)13)7(10)5(4)2/h3H,1-2H3
InChIKeyDHKCGHWFTVUVNQ-UHFFFAOYSA-N
MW220.05 g/mol
LogP3.52
Rot. Bonds1

About 1,3-dichloro-4,5-dimethyl-2-nitrobenzene

1,3-dichloro-4,5-dimethyl-2-nitrobenzene (PubChem CID 20726985) has the molecular formula C8H7Cl2NO2 and a molecular weight of 220.05 g/mol. Its IUPAC name is 1,3-dichloro-4,5-dimethyl-2-nitrobenzene.

Molecular Properties

Compound Name1,3-dichloro-4,5-dimethyl-2-nitrobenzene
PubChem CID20726985
Molecular FormulaC8H7Cl2NO2
Molecular Weight220.05 g/mol
Exact Mass218.99
IUPAC Name1,3-dichloro-4,5-dimethyl-2-nitrobenzene
SMILESCc1cc(Cl)c([N+](=O)[O-])c(Cl)c1C
InChIInChI=1S/C8H7Cl2NO2/c1-4-3-6(9)8(11(12)13)7(10)5(4)2/h3H,1-2H3
InChIKeyDHKCGHWFTVUVNQ-UHFFFAOYSA-N
XLogP3.52
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.05
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

1,2,5-trichloro-4-methyl-3-nitrobenzene
CID 71376791
1,2-dichloro-4-fluoro-5-methyl-3-nitrobenzene
CID 175351754
1,5-dichloro-2,3,4-trinitrobenzene
CID 172863590
1-chloro-5-iodo-3-methyl-2-nitrobenzene
CID 131166880
3-chloro-5-methyl-4-nitrobenzenethiol
CID 130864737
3-chloro-5-methyl-4-nitroaniline
CID 130951026
4-chloro-1,2,3-trimethyl-5-nitrobenzene
CID 162041077
1-chloro-2,4-dimethyl-3-nitrobenzene
CID 20508440
2-chloro-3,4-dimethyl-6-nitrophenol
CID 10821959
5-chloro-7-methyl-4-nitro-1-benzothiophene
CID 131091408
3-chloro-5-methyl-4-nitrobenzenesulfonamide
CID 135743483
2,4-dichloro-3-methyl-1,5-dinitrobenzene
CID 619578

Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-4,5-dimethyl-2-nitrobenzene?
The IUPAC name of 1,3-dichloro-4,5-dimethyl-2-nitrobenzene (CID 20726985) is 1,3-dichloro-4,5-dimethyl-2-nitrobenzene.
What is the SMILES notation for 1,3-dichloro-4,5-dimethyl-2-nitrobenzene?
The canonical SMILES for 1,3-dichloro-4,5-dimethyl-2-nitrobenzene is Cc1cc(Cl)c([N+](=O)[O-])c(Cl)c1C.
What is the InChIKey of 1,3-dichloro-4,5-dimethyl-2-nitrobenzene?
The InChIKey is DHKCGHWFTVUVNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7Cl2NO2/c1-4-3-6(9)8(11(12)13)7(10)5(4)2/h3H,1-2H3.
What are the key properties of 1,3-dichloro-4,5-dimethyl-2-nitrobenzene?
1,3-dichloro-4,5-dimethyl-2-nitrobenzene has a molecular weight of 220.05 g/mol, XLogP of 3.52, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-4,5-dimethyl-2-nitrobenzene is sourced from PubChem (CID 20726985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).