5-[5-(methylamino)benzo[f][1,3]benzodioxol-6-yl]-1,3-benzodioxole-4-carbaldehyde

C20H15NO5 — CID 162952044

IUPAC5-[5-(methylamino)benzo[f][1,3]benzodioxol-6-yl]-1,3-benzodioxole-4-carbaldehyde
SMILESCNc1c(-c2ccc3c(c2C=O)OCO3)ccc2cc3c(cc12)OCO3
InChIInChI=1S/C20H15NO5/c1-21-19-13(12-4-5-16-20(15(12)8-22)26-10-23-16)3-2-11-6-17-18(7-14(11)19)25-9-24-17/h2-8,21H,9-10H2,1H3
InChIKeyUUOCDFGUEXAVIL-UHFFFAOYSA-N
MW349.34 g/mol
LogP3.82
Rot. Bonds3

About 5-[5-(methylamino)benzo[f][1,3]benzodioxol-6-yl]-1,3-benzodioxole-4-carbaldehyde

5-[5-(methylamino)benzo[f][1,3]benzodioxol-6-yl]-1,3-benzodioxole-4-carbaldehyde (PubChem CID 162952044) has the molecular formula C20H15NO5 and a molecular weight of 349.34 g/mol. Its IUPAC name is 5-[5-(methylamino)benzo[f][1,3]benzodioxol-6-yl]-1,3-benzodioxole-4-carbaldehyde.

Molecular Properties

Compound Name5-[5-(methylamino)benzo[f][1,3]benzodioxol-6-yl]-1,3-benzodioxole-4-carbaldehyde
PubChem CID162952044
Molecular FormulaC20H15NO5
Molecular Weight349.34 g/mol
Exact Mass349.10
IUPAC Name5-[5-(methylamino)benzo[f][1,3]benzodioxol-6-yl]-1,3-benzodioxole-4-carbaldehyde
SMILESCNc1c(-c2ccc3c(c2C=O)OCO3)ccc2cc3c(cc12)OCO3
InChIInChI=1S/C20H15NO5/c1-21-19-13(12-4-5-16-20(15(12)8-22)26-10-23-16)3-2-11-6-17-18(7-14(11)19)25-9-24-17/h2-8,21H,9-10H2,1H3
InChIKeyUUOCDFGUEXAVIL-UHFFFAOYSA-N
XLogP3.82
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(nitrosomethyl)phenyl]-1,3-benzodioxole-4-carbaldehyde
CID 90821592
ethane;24-octyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(24),2,4(8),9,11,13,15,17(21),22-nonaene
CID 144715418
5-bromo-1,3-benzodioxole-4-carbaldehyde
CID 11031640
6-(4-hydroxy-2-methoxyphenyl)furo[2,3-f][1,3]benzodioxole-7-carbaldehyde
CID 11529700
carbanide;24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(24),2,4(8),9,11,13,15,17(21),22-nonaene
CID 158534964
hydrogen sulfate;24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(24),2,4(8),9,11,13,15,17(21),22-nonaene
CID 13394149
5-[tert-butyl(dimethyl)silyl]oxy-1,3-benzodioxole-4-carbaldehyde
CID 167725112
hydrogen sulfite;24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(24),2,4(8),9,11,13,15,17(21),22-nonaene;hydroxide
CID 162299965
N,8-dimethyl-[1,3]dioxolo[4,5-g]quinolin-6-amine
CID 84622210
24-methyl-23-propan-2-yloxy-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaene
CID 71530458
11-(1,3-benzodioxol-5-yl)-8,9-dihydro-[1,3]benzodioxolo[7,6-g]phthalazine-7,10-dione
CID 6320331
10-(1,3-benzodioxol-5-yl)-8-methyl-9H-[1,3]benzodioxolo[7,6-f]isoindol-7-one
CID 5273793

Frequently Asked Questions

What is the IUPAC name of 5-[5-(methylamino)benzo[f][1,3]benzodioxol-6-yl]-1,3-benzodioxole-4-carbaldehyde?
The IUPAC name of 5-[5-(methylamino)benzo[f][1,3]benzodioxol-6-yl]-1,3-benzodioxole-4-carbaldehyde (CID 162952044) is 5-[5-(methylamino)benzo[f][1,3]benzodioxol-6-yl]-1,3-benzodioxole-4-carbaldehyde.
What is the SMILES notation for 5-[5-(methylamino)benzo[f][1,3]benzodioxol-6-yl]-1,3-benzodioxole-4-carbaldehyde?
The canonical SMILES for 5-[5-(methylamino)benzo[f][1,3]benzodioxol-6-yl]-1,3-benzodioxole-4-carbaldehyde is CNc1c(-c2ccc3c(c2C=O)OCO3)ccc2cc3c(cc12)OCO3.
What is the InChIKey of 5-[5-(methylamino)benzo[f][1,3]benzodioxol-6-yl]-1,3-benzodioxole-4-carbaldehyde?
The InChIKey is UUOCDFGUEXAVIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO5/c1-21-19-13(12-4-5-16-20(15(12)8-22)26-10-23-16)3-2-11-6-17-18(7-14(11)19)25-9-24-17/h2-8,21H,9-10H2,1H3.
What are the key properties of 5-[5-(methylamino)benzo[f][1,3]benzodioxol-6-yl]-1,3-benzodioxole-4-carbaldehyde?
5-[5-(methylamino)benzo[f][1,3]benzodioxol-6-yl]-1,3-benzodioxole-4-carbaldehyde has a molecular weight of 349.34 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(methylamino)benzo[f][1,3]benzodioxol-6-yl]-1,3-benzodioxole-4-carbaldehyde is sourced from PubChem (CID 162952044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).