(E)-3-(7-methoxy-1,3-benzodioxol-5-yl)-2-nitroprop-2-enal

C11H9NO6 — CID 44603911

IUPAC(E)-3-(7-methoxy-1,3-benzodioxol-5-yl)-2-nitroprop-2-enal
SMILESCOc1cc(/C=C(\C=O)[N+](=O)[O-])cc2c1OCO2
InChIInChI=1S/C11H9NO6/c1-16-9-3-7(2-8(5-13)12(14)15)4-10-11(9)18-6-17-10/h2-5H,6H2,1H3/b8-2+
InChIKeyPBPMXZVQTIWHSZ-KRXBUXKQSA-N
MW251.19 g/mol
LogP1.24
Rot. Bonds4

About (E)-3-(7-methoxy-1,3-benzodioxol-5-yl)-2-nitroprop-2-enal

(E)-3-(7-methoxy-1,3-benzodioxol-5-yl)-2-nitroprop-2-enal (PubChem CID 44603911) has the molecular formula C11H9NO6 and a molecular weight of 251.19 g/mol. Its IUPAC name is (E)-3-(7-methoxy-1,3-benzodioxol-5-yl)-2-nitroprop-2-enal.

Molecular Properties

Compound Name(E)-3-(7-methoxy-1,3-benzodioxol-5-yl)-2-nitroprop-2-enal
PubChem CID44603911
Molecular FormulaC11H9NO6
Molecular Weight251.19 g/mol
Exact Mass251.04
IUPAC Name(E)-3-(7-methoxy-1,3-benzodioxol-5-yl)-2-nitroprop-2-enal
SMILESCOc1cc(/C=C(\C=O)[N+](=O)[O-])cc2c1OCO2
InChIInChI=1S/C11H9NO6/c1-16-9-3-7(2-8(5-13)12(14)15)4-10-11(9)18-6-17-10/h2-5H,6H2,1H3/b8-2+
InChIKeyPBPMXZVQTIWHSZ-KRXBUXKQSA-N
XLogP1.24
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.19
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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

7-methoxy-1,3-benzodioxole-5-carbaldehyde;4-methoxy-6-[(E)-2-nitroethenyl]-1,3-benzodioxole
CID 158731514
3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylprop-2-enal
CID 79330785
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
4-bromo-6-[(Z)-2-nitroprop-1-enyl]-1,3-benzodioxole
CID 5358503
(E)-1-(3-amino-4-methoxyphenyl)-2-bromo-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 87978721
(E)-1-(3,4-dimethylphenyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 8858255
(E)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enoic acid;pyrrolidine
CID 155093301
(E)-3-(7-methoxy-1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 10880337
(E)-2-bromo-1-[3-(dimethylamino)-4-methoxyphenyl]-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 87978749
N-[3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enyl]acetamide
CID 169466691
4-chloro-6-[(E)-2-nitrobut-1-enyl]-1,3-benzodioxole
CID 55016969

Frequently Asked Questions

What is the IUPAC name of (E)-3-(7-methoxy-1,3-benzodioxol-5-yl)-2-nitroprop-2-enal?
The IUPAC name of (E)-3-(7-methoxy-1,3-benzodioxol-5-yl)-2-nitroprop-2-enal (CID 44603911) is (E)-3-(7-methoxy-1,3-benzodioxol-5-yl)-2-nitroprop-2-enal.
What is the SMILES notation for (E)-3-(7-methoxy-1,3-benzodioxol-5-yl)-2-nitroprop-2-enal?
The canonical SMILES for (E)-3-(7-methoxy-1,3-benzodioxol-5-yl)-2-nitroprop-2-enal is COc1cc(/C=C(\C=O)[N+](=O)[O-])cc2c1OCO2.
What is the InChIKey of (E)-3-(7-methoxy-1,3-benzodioxol-5-yl)-2-nitroprop-2-enal?
The InChIKey is PBPMXZVQTIWHSZ-KRXBUXKQSA-N. The full InChI is InChI=1S/C11H9NO6/c1-16-9-3-7(2-8(5-13)12(14)15)4-10-11(9)18-6-17-10/h2-5H,6H2,1H3/b8-2+.
What are the key properties of (E)-3-(7-methoxy-1,3-benzodioxol-5-yl)-2-nitroprop-2-enal?
(E)-3-(7-methoxy-1,3-benzodioxol-5-yl)-2-nitroprop-2-enal has a molecular weight of 251.19 g/mol, XLogP of 1.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(7-methoxy-1,3-benzodioxol-5-yl)-2-nitroprop-2-enal is sourced from PubChem (CID 44603911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).