1-chloro-6-methyl-6-nitrocyclohexa-1,3-diene

C7H8ClNO2 — CID 154424742

IUPAC1-chloro-6-methyl-6-nitrocyclohexa-1,3-diene
SMILESCC1([N+](=O)[O-])CC=CC=C1Cl
InChIInChI=1S/C7H8ClNO2/c1-7(9(10)11)5-3-2-4-6(7)8/h2-4H,5H2,1H3
InChIKeyHQPPXJLSLWXSMW-UHFFFAOYSA-N
MW173.60 g/mol
LogP2.10
Rot. Bonds1

About 1-chloro-6-methyl-6-nitrocyclohexa-1,3-diene

1-chloro-6-methyl-6-nitrocyclohexa-1,3-diene (PubChem CID 154424742) has the molecular formula C7H8ClNO2 and a molecular weight of 173.60 g/mol. Its IUPAC name is 1-chloro-6-methyl-6-nitrocyclohexa-1,3-diene.

Molecular Properties

Compound Name1-chloro-6-methyl-6-nitrocyclohexa-1,3-diene
PubChem CID154424742
Molecular FormulaC7H8ClNO2
Molecular Weight173.60 g/mol
Exact Mass173.02
IUPAC Name1-chloro-6-methyl-6-nitrocyclohexa-1,3-diene
SMILESCC1([N+](=O)[O-])CC=CC=C1Cl
InChIInChI=1S/C7H8ClNO2/c1-7(9(10)11)5-3-2-4-6(7)8/h2-4H,5H2,1H3
InChIKeyHQPPXJLSLWXSMW-UHFFFAOYSA-N
XLogP2.10
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.60
LogP ≤ 52.10
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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Frequently Asked Questions

What is the IUPAC name of 1-chloro-6-methyl-6-nitrocyclohexa-1,3-diene?
The IUPAC name of 1-chloro-6-methyl-6-nitrocyclohexa-1,3-diene (CID 154424742) is 1-chloro-6-methyl-6-nitrocyclohexa-1,3-diene.
What is the SMILES notation for 1-chloro-6-methyl-6-nitrocyclohexa-1,3-diene?
The canonical SMILES for 1-chloro-6-methyl-6-nitrocyclohexa-1,3-diene is CC1([N+](=O)[O-])CC=CC=C1Cl.
What is the InChIKey of 1-chloro-6-methyl-6-nitrocyclohexa-1,3-diene?
The InChIKey is HQPPXJLSLWXSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClNO2/c1-7(9(10)11)5-3-2-4-6(7)8/h2-4H,5H2,1H3.
What are the key properties of 1-chloro-6-methyl-6-nitrocyclohexa-1,3-diene?
1-chloro-6-methyl-6-nitrocyclohexa-1,3-diene has a molecular weight of 173.60 g/mol, XLogP of 2.10, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-6-methyl-6-nitrocyclohexa-1,3-diene is sourced from PubChem (CID 154424742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).