5,5-dichloro-6-nitrocyclohexa-1,3-diene-1-carbaldehyde

C7H5Cl2NO3 — CID 173369898

IUPAC5,5-dichloro-6-nitrocyclohexa-1,3-diene-1-carbaldehyde
SMILESO=CC1=CC=CC(Cl)(Cl)C1[N+](=O)[O-]
InChIInChI=1S/C7H5Cl2NO3/c8-7(9)3-1-2-5(4-11)6(7)10(12)13/h1-4,6H
InChIKeyWNBDYTASNBETHC-UHFFFAOYSA-N
MW222.03 g/mol
LogP1.50
Rot. Bonds2

About 5,5-dichloro-6-nitrocyclohexa-1,3-diene-1-carbaldehyde

5,5-dichloro-6-nitrocyclohexa-1,3-diene-1-carbaldehyde (PubChem CID 173369898) has the molecular formula C7H5Cl2NO3 and a molecular weight of 222.03 g/mol. Its IUPAC name is 5,5-dichloro-6-nitrocyclohexa-1,3-diene-1-carbaldehyde.

Molecular Properties

Compound Name5,5-dichloro-6-nitrocyclohexa-1,3-diene-1-carbaldehyde
PubChem CID173369898
Molecular FormulaC7H5Cl2NO3
Molecular Weight222.03 g/mol
Exact Mass220.96
IUPAC Name5,5-dichloro-6-nitrocyclohexa-1,3-diene-1-carbaldehyde
SMILESO=CC1=CC=CC(Cl)(Cl)C1[N+](=O)[O-]
InChIInChI=1S/C7H5Cl2NO3/c8-7(9)3-1-2-5(4-11)6(7)10(12)13/h1-4,6H
InChIKeyWNBDYTASNBETHC-UHFFFAOYSA-N
XLogP1.50
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.03
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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 5,5-dichloro-6-nitrocyclohexa-1,3-diene-1-carbaldehyde?
The IUPAC name of 5,5-dichloro-6-nitrocyclohexa-1,3-diene-1-carbaldehyde (CID 173369898) is 5,5-dichloro-6-nitrocyclohexa-1,3-diene-1-carbaldehyde.
What is the SMILES notation for 5,5-dichloro-6-nitrocyclohexa-1,3-diene-1-carbaldehyde?
The canonical SMILES for 5,5-dichloro-6-nitrocyclohexa-1,3-diene-1-carbaldehyde is O=CC1=CC=CC(Cl)(Cl)C1[N+](=O)[O-].
What is the InChIKey of 5,5-dichloro-6-nitrocyclohexa-1,3-diene-1-carbaldehyde?
The InChIKey is WNBDYTASNBETHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5Cl2NO3/c8-7(9)3-1-2-5(4-11)6(7)10(12)13/h1-4,6H.
What are the key properties of 5,5-dichloro-6-nitrocyclohexa-1,3-diene-1-carbaldehyde?
5,5-dichloro-6-nitrocyclohexa-1,3-diene-1-carbaldehyde has a molecular weight of 222.03 g/mol, XLogP of 1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dichloro-6-nitrocyclohexa-1,3-diene-1-carbaldehyde is sourced from PubChem (CID 173369898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).