4-chloro-6-hydroxy-6-nitrocyclohexa-2,4-diene-1-carbaldehyde

C7H6ClNO4 — CID 141228189

IUPAC4-chloro-6-hydroxy-6-nitrocyclohexa-2,4-diene-1-carbaldehyde
SMILESO=CC1C=CC(Cl)=CC1(O)[N+](=O)[O-]
InChIInChI=1S/C7H6ClNO4/c8-6-2-1-5(4-10)7(11,3-6)9(12)13/h1-5,11H
InChIKeyXIFBQFCRLXBKRP-UHFFFAOYSA-N
MW203.58 g/mol
LogP0.46
Rot. Bonds2

About 4-chloro-6-hydroxy-6-nitrocyclohexa-2,4-diene-1-carbaldehyde

4-chloro-6-hydroxy-6-nitrocyclohexa-2,4-diene-1-carbaldehyde (PubChem CID 141228189) has the molecular formula C7H6ClNO4 and a molecular weight of 203.58 g/mol. Its IUPAC name is 4-chloro-6-hydroxy-6-nitrocyclohexa-2,4-diene-1-carbaldehyde.

Molecular Properties

Compound Name4-chloro-6-hydroxy-6-nitrocyclohexa-2,4-diene-1-carbaldehyde
PubChem CID141228189
Molecular FormulaC7H6ClNO4
Molecular Weight203.58 g/mol
Exact Mass203.00
IUPAC Name4-chloro-6-hydroxy-6-nitrocyclohexa-2,4-diene-1-carbaldehyde
SMILESO=CC1C=CC(Cl)=CC1(O)[N+](=O)[O-]
InChIInChI=1S/C7H6ClNO4/c8-6-2-1-5(4-10)7(11,3-6)9(12)13/h1-5,11H
InChIKeyXIFBQFCRLXBKRP-UHFFFAOYSA-N
XLogP0.46
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.58
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-chloro-6-hydroxy-6-nitrocyclohexa-2,4-diene-1-carbaldehyde?
The IUPAC name of 4-chloro-6-hydroxy-6-nitrocyclohexa-2,4-diene-1-carbaldehyde (CID 141228189) is 4-chloro-6-hydroxy-6-nitrocyclohexa-2,4-diene-1-carbaldehyde.
What is the SMILES notation for 4-chloro-6-hydroxy-6-nitrocyclohexa-2,4-diene-1-carbaldehyde?
The canonical SMILES for 4-chloro-6-hydroxy-6-nitrocyclohexa-2,4-diene-1-carbaldehyde is O=CC1C=CC(Cl)=CC1(O)[N+](=O)[O-].
What is the InChIKey of 4-chloro-6-hydroxy-6-nitrocyclohexa-2,4-diene-1-carbaldehyde?
The InChIKey is XIFBQFCRLXBKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClNO4/c8-6-2-1-5(4-10)7(11,3-6)9(12)13/h1-5,11H.
What are the key properties of 4-chloro-6-hydroxy-6-nitrocyclohexa-2,4-diene-1-carbaldehyde?
4-chloro-6-hydroxy-6-nitrocyclohexa-2,4-diene-1-carbaldehyde has a molecular weight of 203.58 g/mol, XLogP of 0.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-hydroxy-6-nitrocyclohexa-2,4-diene-1-carbaldehyde is sourced from PubChem (CID 141228189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).