2-methoxy-7-nitrodibenzo-p-dioxin-1-carbaldehyde

C14H9NO6 — CID 87892284

IUPAC2-methoxy-7-nitrodibenzo-p-dioxin-1-carbaldehyde
SMILESCOc1ccc2c(c1C=O)Oc1ccc([N+](=O)[O-])cc1O2
InChIInChI=1S/C14H9NO6/c1-19-10-4-5-12-14(9(10)7-16)21-11-3-2-8(15(17)18)6-13(11)20-12/h2-7H,1H3
InChIKeyNRBVHTDVLPDILA-UHFFFAOYSA-N
MW287.23 g/mol
LogP3.31
Rot. Bonds3

About 2-methoxy-7-nitrodibenzo-p-dioxin-1-carbaldehyde

2-methoxy-7-nitrodibenzo-p-dioxin-1-carbaldehyde (PubChem CID 87892284) has the molecular formula C14H9NO6 and a molecular weight of 287.23 g/mol. Its IUPAC name is 2-methoxy-7-nitrodibenzo-p-dioxin-1-carbaldehyde.

Molecular Properties

Compound Name2-methoxy-7-nitrodibenzo-p-dioxin-1-carbaldehyde
PubChem CID87892284
Molecular FormulaC14H9NO6
Molecular Weight287.23 g/mol
Exact Mass287.04
IUPAC Name2-methoxy-7-nitrodibenzo-p-dioxin-1-carbaldehyde
SMILESCOc1ccc2c(c1C=O)Oc1ccc([N+](=O)[O-])cc1O2
InChIInChI=1S/C14H9NO6/c1-19-10-4-5-12-14(9(10)7-16)21-11-3-2-8(15(17)18)6-13(11)20-12/h2-7H,1H3
InChIKeyNRBVHTDVLPDILA-UHFFFAOYSA-N
XLogP3.31
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.23
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-methoxy-4-nitrobenzaldehyde
CID 2759599
(E)-3-(2-methoxy-5-nitrophenyl)prop-2-enal
CID 5381132
2-(2-methoxyphenoxy)-5-nitrobenzaldehyde
CID 43113890
4-[(2-methoxy-5-nitrophenyl)methoxy]benzaldehyde
CID 43212533
2-fluoro-6-methoxy-3-nitrobenzaldehyde
CID 138561888
2-(4-methoxyphenoxy)-5-nitrobenzaldehyde
CID 43113892
7-methyl-1,3-dinitrodibenzo-p-dioxin
CID 134912899
3,7-dinitrophenoxathiine
CID 24973293
3,6-dinitro-9H-xanthene
CID 23462424
sodium;hydride;2-methoxy-5-nitrophenol
CID 173002361
N-methoxy-1-(2-methoxy-5-nitrophenyl)methanamine
CID 60702867
3-(2-methoxy-4-nitrophenyl)prop-2-enal
CID 169459664

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-7-nitrodibenzo-p-dioxin-1-carbaldehyde?
The IUPAC name of 2-methoxy-7-nitrodibenzo-p-dioxin-1-carbaldehyde (CID 87892284) is 2-methoxy-7-nitrodibenzo-p-dioxin-1-carbaldehyde.
What is the SMILES notation for 2-methoxy-7-nitrodibenzo-p-dioxin-1-carbaldehyde?
The canonical SMILES for 2-methoxy-7-nitrodibenzo-p-dioxin-1-carbaldehyde is COc1ccc2c(c1C=O)Oc1ccc([N+](=O)[O-])cc1O2.
What is the InChIKey of 2-methoxy-7-nitrodibenzo-p-dioxin-1-carbaldehyde?
The InChIKey is NRBVHTDVLPDILA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9NO6/c1-19-10-4-5-12-14(9(10)7-16)21-11-3-2-8(15(17)18)6-13(11)20-12/h2-7H,1H3.
What are the key properties of 2-methoxy-7-nitrodibenzo-p-dioxin-1-carbaldehyde?
2-methoxy-7-nitrodibenzo-p-dioxin-1-carbaldehyde has a molecular weight of 287.23 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-7-nitrodibenzo-p-dioxin-1-carbaldehyde is sourced from PubChem (CID 87892284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).