5-methoxy-2,1,3-benzoxadiazole-6-carbaldehyde

C8H6N2O3 — CID 82410218

IUPAC5-methoxy-2,1,3-benzoxadiazole-6-carbaldehyde
SMILESCOc1cc2nonc2cc1C=O
InChIInChI=1S/C8H6N2O3/c1-12-8-3-7-6(9-13-10-7)2-5(8)4-11/h2-4H,1H3
InChIKeyYESIFUBKAPRVFJ-UHFFFAOYSA-N
MW178.15 g/mol
LogP1.04
Rot. Bonds2

About 5-methoxy-2,1,3-benzoxadiazole-6-carbaldehyde

5-methoxy-2,1,3-benzoxadiazole-6-carbaldehyde (PubChem CID 82410218) has the molecular formula C8H6N2O3 and a molecular weight of 178.15 g/mol. Its IUPAC name is 5-methoxy-2,1,3-benzoxadiazole-6-carbaldehyde.

Molecular Properties

Compound Name5-methoxy-2,1,3-benzoxadiazole-6-carbaldehyde
PubChem CID82410218
Molecular FormulaC8H6N2O3
Molecular Weight178.15 g/mol
Exact Mass178.04
IUPAC Name5-methoxy-2,1,3-benzoxadiazole-6-carbaldehyde
SMILESCOc1cc2nonc2cc1C=O
InChIInChI=1S/C8H6N2O3/c1-12-8-3-7-6(9-13-10-7)2-5(8)4-11/h2-4H,1H3
InChIKeyYESIFUBKAPRVFJ-UHFFFAOYSA-N
XLogP1.04
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.15
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethane;2,4,5-trimethoxybenzaldehyde
CID 144606441
5-fluoro-2,4-dimethoxybenzaldehyde
CID 10035290
4-methoxy-[1,2,5]oxadiazolo[3,4-g][2,1,3]benzoxadiazole
CID 4519189
6,13,19,20,26,27-hexamethoxypentacyclo[22.4.0.03,8.010,15.017,22]octacosa-1(28),3,5,7,10,12,14,17,19,21,24,26-dodecaene-5,12-dicarbaldehyde
CID 164843046
4-(18F)fluoro-2-methoxy(18F)benzaldehyde
CID 14816736
4-fluoro-2-methoxybenzaldehyde
CID 2774537
2,4-dimethoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)benzaldehyde
CID 22915000
2,5-dimethoxy-4-propoxybenzaldehyde
CID 614240
2-methoxy-4-nitrobenzaldehyde
CID 2759599
2-bromo-6-methoxy-1-benzofuran-5-carbaldehyde
CID 83919931
2-amino-4,5-dimethoxybenzaldehyde
CID 10888543
5-iodo-2-methoxy-4-methylbenzaldehyde
CID 130739044

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2,1,3-benzoxadiazole-6-carbaldehyde?
The IUPAC name of 5-methoxy-2,1,3-benzoxadiazole-6-carbaldehyde (CID 82410218) is 5-methoxy-2,1,3-benzoxadiazole-6-carbaldehyde.
What is the SMILES notation for 5-methoxy-2,1,3-benzoxadiazole-6-carbaldehyde?
The canonical SMILES for 5-methoxy-2,1,3-benzoxadiazole-6-carbaldehyde is COc1cc2nonc2cc1C=O.
What is the InChIKey of 5-methoxy-2,1,3-benzoxadiazole-6-carbaldehyde?
The InChIKey is YESIFUBKAPRVFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O3/c1-12-8-3-7-6(9-13-10-7)2-5(8)4-11/h2-4H,1H3.
What are the key properties of 5-methoxy-2,1,3-benzoxadiazole-6-carbaldehyde?
5-methoxy-2,1,3-benzoxadiazole-6-carbaldehyde has a molecular weight of 178.15 g/mol, XLogP of 1.04, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2,1,3-benzoxadiazole-6-carbaldehyde is sourced from PubChem (CID 82410218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).