2-chloro-6-ethyl-6-nitrocyclohexa-1,3-diene

C8H10ClNO2 — CID 154405140

IUPAC2-chloro-6-ethyl-6-nitrocyclohexa-1,3-diene
SMILESCCC1([N+](=O)[O-])C=C(Cl)C=CC1
InChIInChI=1S/C8H10ClNO2/c1-2-8(10(11)12)5-3-4-7(9)6-8/h3-4,6H,2,5H2,1H3
InChIKeyUXLFQJCXCSHQDA-UHFFFAOYSA-N
MW187.63 g/mol
LogP2.49
Rot. Bonds2

About 2-chloro-6-ethyl-6-nitrocyclohexa-1,3-diene

2-chloro-6-ethyl-6-nitrocyclohexa-1,3-diene (PubChem CID 154405140) has the molecular formula C8H10ClNO2 and a molecular weight of 187.63 g/mol. Its IUPAC name is 2-chloro-6-ethyl-6-nitrocyclohexa-1,3-diene.

Molecular Properties

Compound Name2-chloro-6-ethyl-6-nitrocyclohexa-1,3-diene
PubChem CID154405140
Molecular FormulaC8H10ClNO2
Molecular Weight187.63 g/mol
Exact Mass187.04
IUPAC Name2-chloro-6-ethyl-6-nitrocyclohexa-1,3-diene
SMILESCCC1([N+](=O)[O-])C=C(Cl)C=CC1
InChIInChI=1S/C8H10ClNO2/c1-2-8(10(11)12)5-3-4-7(9)6-8/h3-4,6H,2,5H2,1H3
InChIKeyUXLFQJCXCSHQDA-UHFFFAOYSA-N
XLogP2.49
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
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': '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-chloro-6-ethyl-6-nitrocyclohexa-1,3-diene?
The IUPAC name of 2-chloro-6-ethyl-6-nitrocyclohexa-1,3-diene (CID 154405140) is 2-chloro-6-ethyl-6-nitrocyclohexa-1,3-diene.
What is the SMILES notation for 2-chloro-6-ethyl-6-nitrocyclohexa-1,3-diene?
The canonical SMILES for 2-chloro-6-ethyl-6-nitrocyclohexa-1,3-diene is CCC1([N+](=O)[O-])C=C(Cl)C=CC1.
What is the InChIKey of 2-chloro-6-ethyl-6-nitrocyclohexa-1,3-diene?
The InChIKey is UXLFQJCXCSHQDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClNO2/c1-2-8(10(11)12)5-3-4-7(9)6-8/h3-4,6H,2,5H2,1H3.
What are the key properties of 2-chloro-6-ethyl-6-nitrocyclohexa-1,3-diene?
2-chloro-6-ethyl-6-nitrocyclohexa-1,3-diene has a molecular weight of 187.63 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-ethyl-6-nitrocyclohexa-1,3-diene is sourced from PubChem (CID 154405140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).