5-chloro-5-nitro-2-(2-phenylethenyl)cyclohexa-1,3-diene

C14H12ClNO2 — CID 57349488

IUPAC5-chloro-5-nitro-2-(2-phenylethenyl)cyclohexa-1,3-diene
SMILESO=[N+]([O-])C1(Cl)C=CC(C=Cc2ccccc2)=CC1
InChIInChI=1S/C14H12ClNO2/c15-14(16(17)18)10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-10H,11H2
InChIKeyXKGATEZUSGFSLP-UHFFFAOYSA-N
MW261.71 g/mol
LogP3.80
Rot. Bonds3

About 5-chloro-5-nitro-2-(2-phenylethenyl)cyclohexa-1,3-diene

5-chloro-5-nitro-2-(2-phenylethenyl)cyclohexa-1,3-diene (PubChem CID 57349488) has the molecular formula C14H12ClNO2 and a molecular weight of 261.71 g/mol. Its IUPAC name is 5-chloro-5-nitro-2-(2-phenylethenyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name5-chloro-5-nitro-2-(2-phenylethenyl)cyclohexa-1,3-diene
PubChem CID57349488
Molecular FormulaC14H12ClNO2
Molecular Weight261.71 g/mol
Exact Mass261.06
IUPAC Name5-chloro-5-nitro-2-(2-phenylethenyl)cyclohexa-1,3-diene
SMILESO=[N+]([O-])C1(Cl)C=CC(C=Cc2ccccc2)=CC1
InChIInChI=1S/C14H12ClNO2/c15-14(16(17)18)10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-10H,11H2
InChIKeyXKGATEZUSGFSLP-UHFFFAOYSA-N
XLogP3.80
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.71
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', '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 5-chloro-5-nitro-2-(2-phenylethenyl)cyclohexa-1,3-diene?
The IUPAC name of 5-chloro-5-nitro-2-(2-phenylethenyl)cyclohexa-1,3-diene (CID 57349488) is 5-chloro-5-nitro-2-(2-phenylethenyl)cyclohexa-1,3-diene.
What is the SMILES notation for 5-chloro-5-nitro-2-(2-phenylethenyl)cyclohexa-1,3-diene?
The canonical SMILES for 5-chloro-5-nitro-2-(2-phenylethenyl)cyclohexa-1,3-diene is O=[N+]([O-])C1(Cl)C=CC(C=Cc2ccccc2)=CC1.
What is the InChIKey of 5-chloro-5-nitro-2-(2-phenylethenyl)cyclohexa-1,3-diene?
The InChIKey is XKGATEZUSGFSLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO2/c15-14(16(17)18)10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-10H,11H2.
What are the key properties of 5-chloro-5-nitro-2-(2-phenylethenyl)cyclohexa-1,3-diene?
5-chloro-5-nitro-2-(2-phenylethenyl)cyclohexa-1,3-diene has a molecular weight of 261.71 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-5-nitro-2-(2-phenylethenyl)cyclohexa-1,3-diene is sourced from PubChem (CID 57349488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).