2,5-dichloro-5-methyl-6-nitrocyclohexa-1,3-diene

C7H7Cl2NO2 — CID 150962594

IUPAC2,5-dichloro-5-methyl-6-nitrocyclohexa-1,3-diene
SMILESCC1(Cl)C=CC(Cl)=CC1[N+](=O)[O-]
InChIInChI=1S/C7H7Cl2NO2/c1-7(9)3-2-5(8)4-6(7)10(11)12/h2-4,6H,1H3
InChIKeyLMKKQQBWNMUMOW-UHFFFAOYSA-N
MW208.04 g/mol
LogP2.32
Rot. Bonds1

About 2,5-dichloro-5-methyl-6-nitrocyclohexa-1,3-diene

2,5-dichloro-5-methyl-6-nitrocyclohexa-1,3-diene (PubChem CID 150962594) has the molecular formula C7H7Cl2NO2 and a molecular weight of 208.04 g/mol. Its IUPAC name is 2,5-dichloro-5-methyl-6-nitrocyclohexa-1,3-diene.

Molecular Properties

Compound Name2,5-dichloro-5-methyl-6-nitrocyclohexa-1,3-diene
PubChem CID150962594
Molecular FormulaC7H7Cl2NO2
Molecular Weight208.04 g/mol
Exact Mass206.99
IUPAC Name2,5-dichloro-5-methyl-6-nitrocyclohexa-1,3-diene
SMILESCC1(Cl)C=CC(Cl)=CC1[N+](=O)[O-]
InChIInChI=1S/C7H7Cl2NO2/c1-7(9)3-2-5(8)4-6(7)10(11)12/h2-4,6H,1H3
InChIKeyLMKKQQBWNMUMOW-UHFFFAOYSA-N
XLogP2.32
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.04
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-5-methyl-6-nitrocyclohexa-1,3-diene?
The IUPAC name of 2,5-dichloro-5-methyl-6-nitrocyclohexa-1,3-diene (CID 150962594) is 2,5-dichloro-5-methyl-6-nitrocyclohexa-1,3-diene.
What is the SMILES notation for 2,5-dichloro-5-methyl-6-nitrocyclohexa-1,3-diene?
The canonical SMILES for 2,5-dichloro-5-methyl-6-nitrocyclohexa-1,3-diene is CC1(Cl)C=CC(Cl)=CC1[N+](=O)[O-].
What is the InChIKey of 2,5-dichloro-5-methyl-6-nitrocyclohexa-1,3-diene?
The InChIKey is LMKKQQBWNMUMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7Cl2NO2/c1-7(9)3-2-5(8)4-6(7)10(11)12/h2-4,6H,1H3.
What are the key properties of 2,5-dichloro-5-methyl-6-nitrocyclohexa-1,3-diene?
2,5-dichloro-5-methyl-6-nitrocyclohexa-1,3-diene has a molecular weight of 208.04 g/mol, XLogP of 2.32, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-5-methyl-6-nitrocyclohexa-1,3-diene is sourced from PubChem (CID 150962594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).