6-methoxy-1-nitro-3-phenylcyclohexa-1,4-diene

C13H13NO3 — CID 173278090

IUPAC6-methoxy-1-nitro-3-phenylcyclohexa-1,4-diene
SMILESCOC1C=CC(c2ccccc2)C=C1[N+](=O)[O-]
InChIInChI=1S/C13H13NO3/c1-17-13-8-7-11(9-12(13)14(15)16)10-5-3-2-4-6-10/h2-9,11,13H,1H3
InChIKeyILQPBPFRFZGISD-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.52
Rot. Bonds3

About 6-methoxy-1-nitro-3-phenylcyclohexa-1,4-diene

6-methoxy-1-nitro-3-phenylcyclohexa-1,4-diene (PubChem CID 173278090) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 6-methoxy-1-nitro-3-phenylcyclohexa-1,4-diene.

Molecular Properties

Compound Name6-methoxy-1-nitro-3-phenylcyclohexa-1,4-diene
PubChem CID173278090
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name6-methoxy-1-nitro-3-phenylcyclohexa-1,4-diene
SMILESCOC1C=CC(c2ccccc2)C=C1[N+](=O)[O-]
InChIInChI=1S/C13H13NO3/c1-17-13-8-7-11(9-12(13)14(15)16)10-5-3-2-4-6-10/h2-9,11,13H,1H3
InChIKeyILQPBPFRFZGISD-UHFFFAOYSA-N
XLogP2.52
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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 6-methoxy-1-nitro-3-phenylcyclohexa-1,4-diene?
The IUPAC name of 6-methoxy-1-nitro-3-phenylcyclohexa-1,4-diene (CID 173278090) is 6-methoxy-1-nitro-3-phenylcyclohexa-1,4-diene.
What is the SMILES notation for 6-methoxy-1-nitro-3-phenylcyclohexa-1,4-diene?
The canonical SMILES for 6-methoxy-1-nitro-3-phenylcyclohexa-1,4-diene is COC1C=CC(c2ccccc2)C=C1[N+](=O)[O-].
What is the InChIKey of 6-methoxy-1-nitro-3-phenylcyclohexa-1,4-diene?
The InChIKey is ILQPBPFRFZGISD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-17-13-8-7-11(9-12(13)14(15)16)10-5-3-2-4-6-10/h2-9,11,13H,1H3.
What are the key properties of 6-methoxy-1-nitro-3-phenylcyclohexa-1,4-diene?
6-methoxy-1-nitro-3-phenylcyclohexa-1,4-diene has a molecular weight of 231.25 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-1-nitro-3-phenylcyclohexa-1,4-diene is sourced from PubChem (CID 173278090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).