4,4-dinitro-2-phenylcyclohexa-1,5-dien-1-ol

C12H10N2O5 — CID 88502403

IUPAC4,4-dinitro-2-phenylcyclohexa-1,5-dien-1-ol
SMILESO=[N+]([O-])C1([N+](=O)[O-])C=CC(O)=C(c2ccccc2)C1
InChIInChI=1S/C12H10N2O5/c15-11-6-7-12(13(16)17,14(18)19)8-10(11)9-4-2-1-3-5-9/h1-7,15H,8H2
InChIKeyZVKNWKGWWVXHCU-UHFFFAOYSA-N
MW262.22 g/mol
LogP2.17
Rot. Bonds3

About 4,4-dinitro-2-phenylcyclohexa-1,5-dien-1-ol

4,4-dinitro-2-phenylcyclohexa-1,5-dien-1-ol (PubChem CID 88502403) has the molecular formula C12H10N2O5 and a molecular weight of 262.22 g/mol. Its IUPAC name is 4,4-dinitro-2-phenylcyclohexa-1,5-dien-1-ol.

Molecular Properties

Compound Name4,4-dinitro-2-phenylcyclohexa-1,5-dien-1-ol
PubChem CID88502403
Molecular FormulaC12H10N2O5
Molecular Weight262.22 g/mol
Exact Mass262.06
IUPAC Name4,4-dinitro-2-phenylcyclohexa-1,5-dien-1-ol
SMILESO=[N+]([O-])C1([N+](=O)[O-])C=CC(O)=C(c2ccccc2)C1
InChIInChI=1S/C12H10N2O5/c15-11-6-7-12(13(16)17,14(18)19)8-10(11)9-4-2-1-3-5-9/h1-7,15H,8H2
InChIKeyZVKNWKGWWVXHCU-UHFFFAOYSA-N
XLogP2.17
TPSA106.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.22
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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 4,4-dinitro-2-phenylcyclohexa-1,5-dien-1-ol?
The IUPAC name of 4,4-dinitro-2-phenylcyclohexa-1,5-dien-1-ol (CID 88502403) is 4,4-dinitro-2-phenylcyclohexa-1,5-dien-1-ol.
What is the SMILES notation for 4,4-dinitro-2-phenylcyclohexa-1,5-dien-1-ol?
The canonical SMILES for 4,4-dinitro-2-phenylcyclohexa-1,5-dien-1-ol is O=[N+]([O-])C1([N+](=O)[O-])C=CC(O)=C(c2ccccc2)C1.
What is the InChIKey of 4,4-dinitro-2-phenylcyclohexa-1,5-dien-1-ol?
The InChIKey is ZVKNWKGWWVXHCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O5/c15-11-6-7-12(13(16)17,14(18)19)8-10(11)9-4-2-1-3-5-9/h1-7,15H,8H2.
What are the key properties of 4,4-dinitro-2-phenylcyclohexa-1,5-dien-1-ol?
4,4-dinitro-2-phenylcyclohexa-1,5-dien-1-ol has a molecular weight of 262.22 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dinitro-2-phenylcyclohexa-1,5-dien-1-ol is sourced from PubChem (CID 88502403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).