6-hydroxy-3-methoxy-3-nitrocyclohexa-1,5-diene-1-carbaldehyde

C8H9NO5 — CID 163184751

IUPAC6-hydroxy-3-methoxy-3-nitrocyclohexa-1,5-diene-1-carbaldehyde
SMILESCOC1([N+](=O)[O-])C=C(C=O)C(O)=CC1
InChIInChI=1S/C8H9NO5/c1-14-8(9(12)13)3-2-7(11)6(4-8)5-10/h2,4-5,11H,3H2,1H3
InChIKeyXKBSZJQRAQBCSM-UHFFFAOYSA-N
MW199.16 g/mol
LogP0.58
Rot. Bonds3

About 6-hydroxy-3-methoxy-3-nitrocyclohexa-1,5-diene-1-carbaldehyde

6-hydroxy-3-methoxy-3-nitrocyclohexa-1,5-diene-1-carbaldehyde (PubChem CID 163184751) has the molecular formula C8H9NO5 and a molecular weight of 199.16 g/mol. Its IUPAC name is 6-hydroxy-3-methoxy-3-nitrocyclohexa-1,5-diene-1-carbaldehyde.

Molecular Properties

Compound Name6-hydroxy-3-methoxy-3-nitrocyclohexa-1,5-diene-1-carbaldehyde
PubChem CID163184751
Molecular FormulaC8H9NO5
Molecular Weight199.16 g/mol
Exact Mass199.05
IUPAC Name6-hydroxy-3-methoxy-3-nitrocyclohexa-1,5-diene-1-carbaldehyde
SMILESCOC1([N+](=O)[O-])C=C(C=O)C(O)=CC1
InChIInChI=1S/C8H9NO5/c1-14-8(9(12)13)3-2-7(11)6(4-8)5-10/h2,4-5,11H,3H2,1H3
InChIKeyXKBSZJQRAQBCSM-UHFFFAOYSA-N
XLogP0.58
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.16
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

2,5-dimethoxy-5-nitrocyclohexa-1,3-diene
CID 154632497
N-(4-ethoxy-4-nitrocyclohexa-1,5-dien-1-yl)acetamide
CID 142470044
(4-formyl-5-methoxy-1-nitrocyclohexa-2,4-dien-1-yl) methanesulfonate
CID 88635638
N-hydroxy-4,4-dimethoxy-3,3-dinitrocyclohexa-1,5-diene-1-carbonitrilium
CID 87541095
4-fluoro-6-methoxy-1-nitrocyclohexa-2,4-dien-1-ol
CID 175000021
6-hydroxy-3-methoxy-2-nitrobenzaldehyde
CID 44614059
methyl nitrate
CID 11724
methyl 6-(3-formyl-1-nitrocyclohex-3-en-1-yl)hexanoate
CID 101104226
methyl 6-amino-3,3,5-trinitrocyclohexa-1,5-diene-1-carboxylate
CID 88745401
(2-formylphenyl) nitrate;methanol
CID 175529828
(2S)-2-hydroxy-2-methoxy-1H-pyridine-4-carbaldehyde
CID 129020941
4-hydroxy-5-methoxy-2-nitrobenzaldehyde;5-methoxy-4-methyl-2-nitrobenzaldehyde
CID 158766673

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-3-methoxy-3-nitrocyclohexa-1,5-diene-1-carbaldehyde?
The IUPAC name of 6-hydroxy-3-methoxy-3-nitrocyclohexa-1,5-diene-1-carbaldehyde (CID 163184751) is 6-hydroxy-3-methoxy-3-nitrocyclohexa-1,5-diene-1-carbaldehyde.
What is the SMILES notation for 6-hydroxy-3-methoxy-3-nitrocyclohexa-1,5-diene-1-carbaldehyde?
The canonical SMILES for 6-hydroxy-3-methoxy-3-nitrocyclohexa-1,5-diene-1-carbaldehyde is COC1([N+](=O)[O-])C=C(C=O)C(O)=CC1.
What is the InChIKey of 6-hydroxy-3-methoxy-3-nitrocyclohexa-1,5-diene-1-carbaldehyde?
The InChIKey is XKBSZJQRAQBCSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO5/c1-14-8(9(12)13)3-2-7(11)6(4-8)5-10/h2,4-5,11H,3H2,1H3.
What are the key properties of 6-hydroxy-3-methoxy-3-nitrocyclohexa-1,5-diene-1-carbaldehyde?
6-hydroxy-3-methoxy-3-nitrocyclohexa-1,5-diene-1-carbaldehyde has a molecular weight of 199.16 g/mol, XLogP of 0.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-3-methoxy-3-nitrocyclohexa-1,5-diene-1-carbaldehyde is sourced from PubChem (CID 163184751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).