7-methoxy-1,3-benzodioxole-5-carbaldehyde;4-methoxy-6-[(E)-2-nitroethenyl]-1,3-benzodioxole

C19H17NO9 — CID 158731514

IUPAC7-methoxy-1,3-benzodioxole-5-carbaldehyde;4-methoxy-6-[(E)-2-nitroethenyl]-1,3-benzodioxole
SMILESCOc1cc(/C=C/[N+](=O)[O-])cc2c1OCO2.COc1cc(C=O)cc2c1OCO2
InChIInChI=1S/C10H9NO5.C9H8O4/c1-14-8-4-7(2-3-11(12)13)5-9-10(8)16-6-15-9;1-11-7-2-6(4-10)3-8-9(7)13-5-12-8/h2-5H,6H2,1H3;2-4H,5H2,1H3/b3-2+;
InChIKeyILDQQTHYGYVPHR-SQQVDAMQSA-N
MW403.34 g/mol
LogP2.91
Rot. Bonds5

About 7-methoxy-1,3-benzodioxole-5-carbaldehyde;4-methoxy-6-[(E)-2-nitroethenyl]-1,3-benzodioxole

7-methoxy-1,3-benzodioxole-5-carbaldehyde;4-methoxy-6-[(E)-2-nitroethenyl]-1,3-benzodioxole (PubChem CID 158731514) has the molecular formula C19H17NO9 and a molecular weight of 403.34 g/mol. Its IUPAC name is 7-methoxy-1,3-benzodioxole-5-carbaldehyde;4-methoxy-6-[(E)-2-nitroethenyl]-1,3-benzodioxole.

Molecular Properties

Compound Name7-methoxy-1,3-benzodioxole-5-carbaldehyde;4-methoxy-6-[(E)-2-nitroethenyl]-1,3-benzodioxole
PubChem CID158731514
Molecular FormulaC19H17NO9
Molecular Weight403.34 g/mol
Exact Mass403.09
IUPAC Name7-methoxy-1,3-benzodioxole-5-carbaldehyde;4-methoxy-6-[(E)-2-nitroethenyl]-1,3-benzodioxole
SMILESCOc1cc(/C=C/[N+](=O)[O-])cc2c1OCO2.COc1cc(C=O)cc2c1OCO2
InChIInChI=1S/C10H9NO5.C9H8O4/c1-14-8-4-7(2-3-11(12)13)5-9-10(8)16-6-15-9;1-11-7-2-6(4-10)3-8-9(7)13-5-12-8/h2-5H,6H2,1H3;2-4H,5H2,1H3/b3-2+;
InChIKeyILDQQTHYGYVPHR-SQQVDAMQSA-N
XLogP2.91
TPSA115.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.34
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

(E)-3-(7-methoxy-1,3-benzodioxol-5-yl)-2-nitroprop-2-enal
CID 44603911
1,3-benzodioxole-5-carbaldehyde;5-[(E)-2-nitroethenyl]-1,3-benzodioxole
CID 87937573
2-methoxy-5-[(Z)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]benzene-1,3-diol
CID 71459992
(E)-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-oxobut-3-enoic acid
CID 103200055
1,2,3-trimethoxy-5-[(Z)-2-nitroethenyl]benzene
CID 23803810
2-methoxy-5-[(E)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]aniline
CID 6311286
(E)-3-(7-methoxy-1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 10880337
(E)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enoic acid;pyrrolidine
CID 155093301
N-[3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enyl]acetamide
CID 169466691
1,2-dimethoxy-4-[(E)-2-nitroethenyl]benzene
CID 709688
1-(4-fluorophenyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 71835331
(E)-1-(3,4-dimethylphenyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 8858255

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-1,3-benzodioxole-5-carbaldehyde;4-methoxy-6-[(E)-2-nitroethenyl]-1,3-benzodioxole?
The IUPAC name of 7-methoxy-1,3-benzodioxole-5-carbaldehyde;4-methoxy-6-[(E)-2-nitroethenyl]-1,3-benzodioxole (CID 158731514) is 7-methoxy-1,3-benzodioxole-5-carbaldehyde;4-methoxy-6-[(E)-2-nitroethenyl]-1,3-benzodioxole.
What is the SMILES notation for 7-methoxy-1,3-benzodioxole-5-carbaldehyde;4-methoxy-6-[(E)-2-nitroethenyl]-1,3-benzodioxole?
The canonical SMILES for 7-methoxy-1,3-benzodioxole-5-carbaldehyde;4-methoxy-6-[(E)-2-nitroethenyl]-1,3-benzodioxole is COc1cc(/C=C/[N+](=O)[O-])cc2c1OCO2.COc1cc(C=O)cc2c1OCO2.
What is the InChIKey of 7-methoxy-1,3-benzodioxole-5-carbaldehyde;4-methoxy-6-[(E)-2-nitroethenyl]-1,3-benzodioxole?
The InChIKey is ILDQQTHYGYVPHR-SQQVDAMQSA-N. The full InChI is InChI=1S/C10H9NO5.C9H8O4/c1-14-8-4-7(2-3-11(12)13)5-9-10(8)16-6-15-9;1-11-7-2-6(4-10)3-8-9(7)13-5-12-8/h2-5H,6H2,1H3;2-4H,5H2,1H3/b3-2+;.
What are the key properties of 7-methoxy-1,3-benzodioxole-5-carbaldehyde;4-methoxy-6-[(E)-2-nitroethenyl]-1,3-benzodioxole?
7-methoxy-1,3-benzodioxole-5-carbaldehyde;4-methoxy-6-[(E)-2-nitroethenyl]-1,3-benzodioxole has a molecular weight of 403.34 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-1,3-benzodioxole-5-carbaldehyde;4-methoxy-6-[(E)-2-nitroethenyl]-1,3-benzodioxole is sourced from PubChem (CID 158731514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).