2-(3-ethyl-6-nitro-2,3-dihydro-1,4-benzodioxin-5-yl)acetaldehyde

C12H13NO5 — CID 21362760

IUPAC2-(3-ethyl-6-nitro-2,3-dihydro-1,4-benzodioxin-5-yl)acetaldehyde
SMILESCCC1COc2ccc([N+](=O)[O-])c(CC=O)c2O1
InChIInChI=1S/C12H13NO5/c1-2-8-7-17-11-4-3-10(13(15)16)9(5-6-14)12(11)18-8/h3-4,6,8H,2,5,7H2,1H3
InChIKeyVCWVJTNPFQNQAG-UHFFFAOYSA-N
MW251.24 g/mol
LogP1.89
Rot. Bonds4

About 2-(3-ethyl-6-nitro-2,3-dihydro-1,4-benzodioxin-5-yl)acetaldehyde

2-(3-ethyl-6-nitro-2,3-dihydro-1,4-benzodioxin-5-yl)acetaldehyde (PubChem CID 21362760) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is 2-(3-ethyl-6-nitro-2,3-dihydro-1,4-benzodioxin-5-yl)acetaldehyde.

Molecular Properties

Compound Name2-(3-ethyl-6-nitro-2,3-dihydro-1,4-benzodioxin-5-yl)acetaldehyde
PubChem CID21362760
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Name2-(3-ethyl-6-nitro-2,3-dihydro-1,4-benzodioxin-5-yl)acetaldehyde
SMILESCCC1COc2ccc([N+](=O)[O-])c(CC=O)c2O1
InChIInChI=1S/C12H13NO5/c1-2-8-7-17-11-4-3-10(13(15)16)9(5-6-14)12(11)18-8/h3-4,6,8H,2,5,7H2,1H3
InChIKeyVCWVJTNPFQNQAG-UHFFFAOYSA-N
XLogP1.89
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

4-[2-[(3R)-6-nitro-5-(2-oxoethyl)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]benzenesulfonic acid
CID 87941382
4-[2-(6-nitro-5-prop-2-enyl-2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]benzenesulfonic acid
CID 87940951
[5-(deuteriomethyl)-6-nitro-2,3-dihydro-1,4-benzodioxin-3-yl]methanol
CID 59456460
2-ethyl-7-methyl-6-nitro-2,3-dihydro-1,4-benzodioxine
CID 160872300
3-ethyl-6-methyl-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
CID 20636484
[6-nitro-5-(2-nitrobut-1-enyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate
CID 86586528
2-ethyl-4-methyl-5-nitro-2,3-dihydro-1-benzofuran
CID 59127239
ethane;8-ethyl-2-methyl-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazole
CID 142874253
(5-nitro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl methanesulfonate
CID 146472626
8-ethyl-7,8-dihydro-3H-[1,4]dioxino[2,3-g][1,3]benzoxazol-2-one
CID 23521640
3-ethyl-6-methylsulfonyl-2,3-dihydro-1,4-benzodioxine
CID 118028314
ethane;3-ethyl-2,3-dihydro-1,4-benzodioxine
CID 54339181

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethyl-6-nitro-2,3-dihydro-1,4-benzodioxin-5-yl)acetaldehyde?
The IUPAC name of 2-(3-ethyl-6-nitro-2,3-dihydro-1,4-benzodioxin-5-yl)acetaldehyde (CID 21362760) is 2-(3-ethyl-6-nitro-2,3-dihydro-1,4-benzodioxin-5-yl)acetaldehyde.
What is the SMILES notation for 2-(3-ethyl-6-nitro-2,3-dihydro-1,4-benzodioxin-5-yl)acetaldehyde?
The canonical SMILES for 2-(3-ethyl-6-nitro-2,3-dihydro-1,4-benzodioxin-5-yl)acetaldehyde is CCC1COc2ccc([N+](=O)[O-])c(CC=O)c2O1.
What is the InChIKey of 2-(3-ethyl-6-nitro-2,3-dihydro-1,4-benzodioxin-5-yl)acetaldehyde?
The InChIKey is VCWVJTNPFQNQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c1-2-8-7-17-11-4-3-10(13(15)16)9(5-6-14)12(11)18-8/h3-4,6,8H,2,5,7H2,1H3.
What are the key properties of 2-(3-ethyl-6-nitro-2,3-dihydro-1,4-benzodioxin-5-yl)acetaldehyde?
2-(3-ethyl-6-nitro-2,3-dihydro-1,4-benzodioxin-5-yl)acetaldehyde has a molecular weight of 251.24 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethyl-6-nitro-2,3-dihydro-1,4-benzodioxin-5-yl)acetaldehyde is sourced from PubChem (CID 21362760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).