2-chloro-5,5-dinitrocyclohexa-1,3-diene

C6H5ClN2O4 — CID 174871216

IUPAC2-chloro-5,5-dinitrocyclohexa-1,3-diene
SMILESO=[N+]([O-])C1([N+](=O)[O-])C=CC(Cl)=CC1
InChIInChI=1S/C6H5ClN2O4/c7-5-1-3-6(4-2-5,8(10)11)9(12)13/h1-3H,4H2
InChIKeyVYXFGEVMYUSWKA-UHFFFAOYSA-N
MW204.57 g/mol
LogP1.32
Rot. Bonds2

About 2-chloro-5,5-dinitrocyclohexa-1,3-diene

2-chloro-5,5-dinitrocyclohexa-1,3-diene (PubChem CID 174871216) has the molecular formula C6H5ClN2O4 and a molecular weight of 204.57 g/mol. Its IUPAC name is 2-chloro-5,5-dinitrocyclohexa-1,3-diene.

Molecular Properties

Compound Name2-chloro-5,5-dinitrocyclohexa-1,3-diene
PubChem CID174871216
Molecular FormulaC6H5ClN2O4
Molecular Weight204.57 g/mol
Exact Mass203.99
IUPAC Name2-chloro-5,5-dinitrocyclohexa-1,3-diene
SMILESO=[N+]([O-])C1([N+](=O)[O-])C=CC(Cl)=CC1
InChIInChI=1S/C6H5ClN2O4/c7-5-1-3-6(4-2-5,8(10)11)9(12)13/h1-3H,4H2
InChIKeyVYXFGEVMYUSWKA-UHFFFAOYSA-N
XLogP1.32
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.57
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

2,5-dichloro-5-methylcyclohexa-1,3-diene
CID 66643291
4-chloro-1-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 154273567
4-chloro-4-nitrocyclohexa-1,5-diene-1-sulfonic acid
CID 86741867
2,5-dichloro-5-methyl-6-nitrocyclohexa-1,3-diene
CID 150962594
5-chloro-2-nitro-1H-pyridine-2-carbonitrile
CID 69184083
5-bromo-2-chloro-5-phenylcyclohexa-1,3-diene
CID 67981012
2,5-dimethoxy-5-nitrocyclohexa-1,3-diene
CID 154632497
2-chloro-6-ethyl-6-nitrocyclohexa-1,3-diene
CID 154405140
1-chloro-6-methyl-6-nitrocyclohexa-1,3-diene
CID 154424742
1-amino-4-nitrocyclohexa-2,4-dien-1-ol
CID 22002613
4-bromo-4-nitrocyclohexa-1,5-dien-1-amine
CID 140501915
3,5-dichloro-5-nitro-2-(trifluoromethyl)cyclohexa-1,3-diene
CID 139643970

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5,5-dinitrocyclohexa-1,3-diene?
The IUPAC name of 2-chloro-5,5-dinitrocyclohexa-1,3-diene (CID 174871216) is 2-chloro-5,5-dinitrocyclohexa-1,3-diene.
What is the SMILES notation for 2-chloro-5,5-dinitrocyclohexa-1,3-diene?
The canonical SMILES for 2-chloro-5,5-dinitrocyclohexa-1,3-diene is O=[N+]([O-])C1([N+](=O)[O-])C=CC(Cl)=CC1.
What is the InChIKey of 2-chloro-5,5-dinitrocyclohexa-1,3-diene?
The InChIKey is VYXFGEVMYUSWKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClN2O4/c7-5-1-3-6(4-2-5,8(10)11)9(12)13/h1-3H,4H2.
What are the key properties of 2-chloro-5,5-dinitrocyclohexa-1,3-diene?
2-chloro-5,5-dinitrocyclohexa-1,3-diene has a molecular weight of 204.57 g/mol, XLogP of 1.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5,5-dinitrocyclohexa-1,3-diene is sourced from PubChem (CID 174871216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).