4-methoxy-1,3,2-benzodioxazole-6-carbaldehyde

C8H7NO4 — CID 141299183

IUPAC4-methoxy-1,3,2-benzodioxazole-6-carbaldehyde
SMILESCOc1cc(C=O)cc2c1ONO2
InChIInChI=1S/C8H7NO4/c1-11-6-2-5(4-10)3-7-8(6)13-9-12-7/h2-4,9H,1H3
InChIKeyOIRQLTNDPBIUQB-UHFFFAOYSA-N
MW181.15 g/mol
LogP0.70
Rot. Bonds2

About 4-methoxy-1,3,2-benzodioxazole-6-carbaldehyde

4-methoxy-1,3,2-benzodioxazole-6-carbaldehyde (PubChem CID 141299183) has the molecular formula C8H7NO4 and a molecular weight of 181.15 g/mol. Its IUPAC name is 4-methoxy-1,3,2-benzodioxazole-6-carbaldehyde.

Molecular Properties

Compound Name4-methoxy-1,3,2-benzodioxazole-6-carbaldehyde
PubChem CID141299183
Molecular FormulaC8H7NO4
Molecular Weight181.15 g/mol
Exact Mass181.04
IUPAC Name4-methoxy-1,3,2-benzodioxazole-6-carbaldehyde
SMILESCOc1cc(C=O)cc2c1ONO2
InChIInChI=1S/C8H7NO4/c1-11-6-2-5(4-10)3-7-8(6)13-9-12-7/h2-4,9H,1H3
InChIKeyOIRQLTNDPBIUQB-UHFFFAOYSA-N
XLogP0.70
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.15
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-iodo-3,5-dimethoxybenzaldehyde
CID 11300800
ethane;3,4,5-trimethoxybenzaldehyde
CID 143400832
7-methoxy-1,3-benzodioxole-5-carbaldehyde;4-methoxy-6-[(E)-2-nitroethenyl]-1,3-benzodioxole
CID 158731514
8-methoxy-2,2-dimethylchromene-6-carbaldehyde
CID 13248419
N-(4-formyl-2,6-dimethoxyphenyl)formamide
CID 21281019
3,4-dichloro-5-methoxybenzaldehyde
CID 21483929
4-methoxy-6-(4-pyrimidin-5-yl-1,2-oxazol-5-yl)-1,3,2-benzodioxazole
CID 141302188
8-methoxy-3-oxo-2-propan-2-yl-4H-1,4-benzoxazine-6-carbaldehyde
CID 82154064
3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylprop-2-enal
CID 79330785
4-(4-formyl-2-methoxyphenoxy)phosphanyloxy-3-methoxybenzaldehyde
CID 58610952
3-ethyl-4,5-dimethoxybenzaldehyde
CID 88965998
4-(4-fluorophenyl)-8-methoxy-2,2-dimethylchromene-6-carbaldehyde
CID 22640346

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1,3,2-benzodioxazole-6-carbaldehyde?
The IUPAC name of 4-methoxy-1,3,2-benzodioxazole-6-carbaldehyde (CID 141299183) is 4-methoxy-1,3,2-benzodioxazole-6-carbaldehyde.
What is the SMILES notation for 4-methoxy-1,3,2-benzodioxazole-6-carbaldehyde?
The canonical SMILES for 4-methoxy-1,3,2-benzodioxazole-6-carbaldehyde is COc1cc(C=O)cc2c1ONO2.
What is the InChIKey of 4-methoxy-1,3,2-benzodioxazole-6-carbaldehyde?
The InChIKey is OIRQLTNDPBIUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO4/c1-11-6-2-5(4-10)3-7-8(6)13-9-12-7/h2-4,9H,1H3.
What are the key properties of 4-methoxy-1,3,2-benzodioxazole-6-carbaldehyde?
4-methoxy-1,3,2-benzodioxazole-6-carbaldehyde has a molecular weight of 181.15 g/mol, XLogP of 0.70, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1,3,2-benzodioxazole-6-carbaldehyde is sourced from PubChem (CID 141299183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).