1,3-benzodioxole-5-carbaldehyde;5-[(E)-2-nitroethenyl]-1,3-benzodioxole

C17H13NO7 — CID 87937573

IUPAC1,3-benzodioxole-5-carbaldehyde;5-[(E)-2-nitroethenyl]-1,3-benzodioxole
SMILESO=Cc1ccc2c(c1)OCO2.O=[N+]([O-])/C=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C9H7NO4.C8H6O3/c11-10(12)4-3-7-1-2-8-9(5-7)14-6-13-8;9-4-6-1-2-7-8(3-6)11-5-10-7/h1-5H,6H2;1-4H,5H2/b4-3+;
InChIKeyHNQMFSKVIAMEBU-BJILWQEISA-N
MW343.29 g/mol
LogP2.89
Rot. Bonds3

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

1,3-benzodioxole-5-carbaldehyde;5-[(E)-2-nitroethenyl]-1,3-benzodioxole (PubChem CID 87937573) has the molecular formula C17H13NO7 and a molecular weight of 343.29 g/mol. Its IUPAC name is 1,3-benzodioxole-5-carbaldehyde;5-[(E)-2-nitroethenyl]-1,3-benzodioxole.

Molecular Properties

Compound Name1,3-benzodioxole-5-carbaldehyde;5-[(E)-2-nitroethenyl]-1,3-benzodioxole
PubChem CID87937573
Molecular FormulaC17H13NO7
Molecular Weight343.29 g/mol
Exact Mass343.07
IUPAC Name1,3-benzodioxole-5-carbaldehyde;5-[(E)-2-nitroethenyl]-1,3-benzodioxole
SMILESO=Cc1ccc2c(c1)OCO2.O=[N+]([O-])/C=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C9H7NO4.C8H6O3/c11-10(12)4-3-7-1-2-8-9(5-7)14-6-13-8;9-4-6-1-2-7-8(3-6)11-5-10-7/h1-5H,6H2;1-4H,5H2/b4-3+;
InChIKeyHNQMFSKVIAMEBU-BJILWQEISA-N
XLogP2.89
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.29
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

3-(2-nitroethenyl)benzaldehyde
CID 173163142
(E)-3-(1,3-benzodioxol-5-yl)prop-2-enal
CID 5374493
7-methoxy-1,3-benzodioxole-5-carbaldehyde;4-methoxy-6-[(E)-2-nitroethenyl]-1,3-benzodioxole
CID 158731514
6-(2-nitroethenyl)-3,4-dihydro-2H-chromene
CID 3290864
1,3-benzodioxole-5-carbaldehyde;(E)-1-(1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-one;3,3-dimethylbutan-2-one
CID 157257701
5-[(Z)-2-bromoethenyl]-1,3-benzodioxole
CID 11310703
3-methyl-6-[(E)-2-nitroethenyl]-2H-1,3-benzoxazole
CID 163985719
3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde
CID 2776388
1-(1,3-benzodioxol-5-yl)-N-methylmethanimine oxide
CID 12062652
formaldehyde;5-[(E)-prop-1-enyl]-1,3-benzodioxole
CID 6442051
5-bromo-6-[(E)-2-nitroethenyl]-1,3-benzodioxole
CID 5358632
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxole-5-carbaldehyde;5-[(E)-2-nitroethenyl]-1,3-benzodioxole?
The IUPAC name of 1,3-benzodioxole-5-carbaldehyde;5-[(E)-2-nitroethenyl]-1,3-benzodioxole (CID 87937573) is 1,3-benzodioxole-5-carbaldehyde;5-[(E)-2-nitroethenyl]-1,3-benzodioxole.
What is the SMILES notation for 1,3-benzodioxole-5-carbaldehyde;5-[(E)-2-nitroethenyl]-1,3-benzodioxole?
The canonical SMILES for 1,3-benzodioxole-5-carbaldehyde;5-[(E)-2-nitroethenyl]-1,3-benzodioxole is O=Cc1ccc2c(c1)OCO2.O=[N+]([O-])/C=C/c1ccc2c(c1)OCO2.
What is the InChIKey of 1,3-benzodioxole-5-carbaldehyde;5-[(E)-2-nitroethenyl]-1,3-benzodioxole?
The InChIKey is HNQMFSKVIAMEBU-BJILWQEISA-N. The full InChI is InChI=1S/C9H7NO4.C8H6O3/c11-10(12)4-3-7-1-2-8-9(5-7)14-6-13-8;9-4-6-1-2-7-8(3-6)11-5-10-7/h1-5H,6H2;1-4H,5H2/b4-3+;.
What are the key properties of 1,3-benzodioxole-5-carbaldehyde;5-[(E)-2-nitroethenyl]-1,3-benzodioxole?
1,3-benzodioxole-5-carbaldehyde;5-[(E)-2-nitroethenyl]-1,3-benzodioxole has a molecular weight of 343.29 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxole-5-carbaldehyde;5-[(E)-2-nitroethenyl]-1,3-benzodioxole is sourced from PubChem (CID 87937573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).