4,5-dichloro-4-nitrocyclohexa-1,5-dien-1-ol

C6H5Cl2NO3 — CID 70602323

IUPAC4,5-dichloro-4-nitrocyclohexa-1,5-dien-1-ol
SMILESO=[N+]([O-])C1(Cl)CC=C(O)C=C1Cl
InChIInChI=1S/C6H5Cl2NO3/c7-5-3-4(10)1-2-6(5,8)9(11)12/h1,3,10H,2H2
InChIKeySCIMURIIUPEDEE-UHFFFAOYSA-N
MW210.02 g/mol
LogP2.17
Rot. Bonds1

About 4,5-dichloro-4-nitrocyclohexa-1,5-dien-1-ol

4,5-dichloro-4-nitrocyclohexa-1,5-dien-1-ol (PubChem CID 70602323) has the molecular formula C6H5Cl2NO3 and a molecular weight of 210.02 g/mol. Its IUPAC name is 4,5-dichloro-4-nitrocyclohexa-1,5-dien-1-ol.

Molecular Properties

Compound Name4,5-dichloro-4-nitrocyclohexa-1,5-dien-1-ol
PubChem CID70602323
Molecular FormulaC6H5Cl2NO3
Molecular Weight210.02 g/mol
Exact Mass208.96
IUPAC Name4,5-dichloro-4-nitrocyclohexa-1,5-dien-1-ol
SMILESO=[N+]([O-])C1(Cl)CC=C(O)C=C1Cl
InChIInChI=1S/C6H5Cl2NO3/c7-5-3-4(10)1-2-6(5,8)9(11)12/h1,3,10H,2H2
InChIKeySCIMURIIUPEDEE-UHFFFAOYSA-N
XLogP2.17
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.02
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

2-chloro-5,5-dinitrocyclohexa-1,3-diene
CID 174871216
1-chloro-6-methyl-6-nitrocyclohexa-1,3-diene
CID 154424742
4-chloro-4-nitrocyclohexa-1,5-diene-1-sulfonic acid
CID 86741867
3,5-dichloro-5-nitro-2-(trifluoromethyl)cyclohexa-1,3-diene
CID 139643970
1,3,3-trichlorocyclopropene
CID 173171283
2,5-dihydrochromene-4a,7-diol
CID 21416083
6-hydroxy-3-methoxy-3-nitrocyclohexa-1,5-diene-1-carbaldehyde
CID 163184751
6-methyl-2,6-dinitrocyclohexa-1,3-dien-1-ol
CID 87593431
beryllium;hydride;nitric acid;trihydrate
CID 173051038
cyclooctane;nitric acid
CID 162188863
2-[6-chloro-3-(2-hydroxyethylsulfonyl)-3-nitrocyclohexa-1,5-dien-1-yl]sulfonylethanol
CID 172849613
nitric acid;1,2,3,4-tetrahydronaphthalene
CID 21399469

Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-4-nitrocyclohexa-1,5-dien-1-ol?
The IUPAC name of 4,5-dichloro-4-nitrocyclohexa-1,5-dien-1-ol (CID 70602323) is 4,5-dichloro-4-nitrocyclohexa-1,5-dien-1-ol.
What is the SMILES notation for 4,5-dichloro-4-nitrocyclohexa-1,5-dien-1-ol?
The canonical SMILES for 4,5-dichloro-4-nitrocyclohexa-1,5-dien-1-ol is O=[N+]([O-])C1(Cl)CC=C(O)C=C1Cl.
What is the InChIKey of 4,5-dichloro-4-nitrocyclohexa-1,5-dien-1-ol?
The InChIKey is SCIMURIIUPEDEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5Cl2NO3/c7-5-3-4(10)1-2-6(5,8)9(11)12/h1,3,10H,2H2.
What are the key properties of 4,5-dichloro-4-nitrocyclohexa-1,5-dien-1-ol?
4,5-dichloro-4-nitrocyclohexa-1,5-dien-1-ol has a molecular weight of 210.02 g/mol, XLogP of 2.17, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-4-nitrocyclohexa-1,5-dien-1-ol is sourced from PubChem (CID 70602323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).