5-chloro-1,5-dimethyl-4-nitrocyclohexa-1,3-diene

C8H10ClNO2 — CID 152766124

IUPAC5-chloro-1,5-dimethyl-4-nitrocyclohexa-1,3-diene
SMILESCC1=CC=C([N+](=O)[O-])C(C)(Cl)C1
InChIInChI=1S/C8H10ClNO2/c1-6-3-4-7(10(11)12)8(2,9)5-6/h3-4H,5H2,1-2H3
InChIKeyKDDWWFVNWCAWFG-UHFFFAOYSA-N
MW187.63 g/mol
LogP2.49
Rot. Bonds1

About 5-chloro-1,5-dimethyl-4-nitrocyclohexa-1,3-diene

5-chloro-1,5-dimethyl-4-nitrocyclohexa-1,3-diene (PubChem CID 152766124) has the molecular formula C8H10ClNO2 and a molecular weight of 187.63 g/mol. Its IUPAC name is 5-chloro-1,5-dimethyl-4-nitrocyclohexa-1,3-diene.

Molecular Properties

Compound Name5-chloro-1,5-dimethyl-4-nitrocyclohexa-1,3-diene
PubChem CID152766124
Molecular FormulaC8H10ClNO2
Molecular Weight187.63 g/mol
Exact Mass187.04
IUPAC Name5-chloro-1,5-dimethyl-4-nitrocyclohexa-1,3-diene
SMILESCC1=CC=C([N+](=O)[O-])C(C)(Cl)C1
InChIInChI=1S/C8H10ClNO2/c1-6-3-4-7(10(11)12)8(2,9)5-6/h3-4H,5H2,1-2H3
InChIKeyKDDWWFVNWCAWFG-UHFFFAOYSA-N
XLogP2.49
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.63
LogP ≤ 52.49
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1,5-dimethyl-4-nitrocyclohexa-1,3-diene?
The IUPAC name of 5-chloro-1,5-dimethyl-4-nitrocyclohexa-1,3-diene (CID 152766124) is 5-chloro-1,5-dimethyl-4-nitrocyclohexa-1,3-diene.
What is the SMILES notation for 5-chloro-1,5-dimethyl-4-nitrocyclohexa-1,3-diene?
The canonical SMILES for 5-chloro-1,5-dimethyl-4-nitrocyclohexa-1,3-diene is CC1=CC=C([N+](=O)[O-])C(C)(Cl)C1.
What is the InChIKey of 5-chloro-1,5-dimethyl-4-nitrocyclohexa-1,3-diene?
The InChIKey is KDDWWFVNWCAWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClNO2/c1-6-3-4-7(10(11)12)8(2,9)5-6/h3-4H,5H2,1-2H3.
What are the key properties of 5-chloro-1,5-dimethyl-4-nitrocyclohexa-1,3-diene?
5-chloro-1,5-dimethyl-4-nitrocyclohexa-1,3-diene has a molecular weight of 187.63 g/mol, XLogP of 2.49, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1,5-dimethyl-4-nitrocyclohexa-1,3-diene is sourced from PubChem (CID 152766124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).