methyl (E,2E)-2-(1,3-benzodioxol-5-ylmethylidene)-4-(2-nitrophenyl)but-3-enoate

C19H15NO6 — CID 102498390

IUPACmethyl (E,2E)-2-(1,3-benzodioxol-5-ylmethylidene)-4-(2-nitrophenyl)but-3-enoate
SMILESCOC(=O)C(/C=C/c1ccccc1[N+](=O)[O-])=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C19H15NO6/c1-24-19(21)15(8-7-14-4-2-3-5-16(14)20(22)23)10-13-6-9-17-18(11-13)26-12-25-17/h2-11H,12H2,1H3/b8-7+,15-10+
InChIKeyCDKYMFJDPOOUDK-ARADJAMMSA-N
MW353.33 g/mol
LogP3.59
Rot. Bonds5

About methyl (E,2E)-2-(1,3-benzodioxol-5-ylmethylidene)-4-(2-nitrophenyl)but-3-enoate

methyl (E,2E)-2-(1,3-benzodioxol-5-ylmethylidene)-4-(2-nitrophenyl)but-3-enoate (PubChem CID 102498390) has the molecular formula C19H15NO6 and a molecular weight of 353.33 g/mol. Its IUPAC name is methyl (E,2E)-2-(1,3-benzodioxol-5-ylmethylidene)-4-(2-nitrophenyl)but-3-enoate.

Molecular Properties

Compound Namemethyl (E,2E)-2-(1,3-benzodioxol-5-ylmethylidene)-4-(2-nitrophenyl)but-3-enoate
PubChem CID102498390
Molecular FormulaC19H15NO6
Molecular Weight353.33 g/mol
Exact Mass353.09
IUPAC Namemethyl (E,2E)-2-(1,3-benzodioxol-5-ylmethylidene)-4-(2-nitrophenyl)but-3-enoate
SMILESCOC(=O)C(/C=C/c1ccccc1[N+](=O)[O-])=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C19H15NO6/c1-24-19(21)15(8-7-14-4-2-3-5-16(14)20(22)23)10-13-6-9-17-18(11-13)26-12-25-17/h2-11H,12H2,1H3/b8-7+,15-10+
InChIKeyCDKYMFJDPOOUDK-ARADJAMMSA-N
XLogP3.59
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

3-(1,3-benzodioxol-5-yl)-1-(2-nitrophenyl)prop-2-en-1-one
CID 2781212
methyl 3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 86018632
methyl (Z)-3-(1,3-benzodioxol-5-yl)-2-[(3-nitrobenzoyl)amino]prop-2-enoate
CID 40612940
3-(1,3-benzodioxol-5-yl)-N-(4-methoxy-2-nitrophenyl)prop-2-enamide
CID 2787554
N,N-dimethoxy-3-(2-nitrophenyl)prop-2-enamide
CID 90423542
methyl (2E)-2-[(2-nitrophenyl)methylidene]-3-oxobutanoate
CID 2259865
N-(1,3-benzodioxol-5-ylmethylideneamino)-2-nitrobenzamide
CID 693965
methyl (E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate
CID 768567
methyl (Z)-2-hydroxy-3-(2-nitrophenyl)prop-2-enoate
CID 164745403
(E)-4-(2-nitrophenyl)but-3-en-2-one
CID 5363790
N-[(E)-1-(1,3-benzodioxol-5-yl)-3-[(2E)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 43926689
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 7794360

Frequently Asked Questions

What is the IUPAC name of methyl (E,2E)-2-(1,3-benzodioxol-5-ylmethylidene)-4-(2-nitrophenyl)but-3-enoate?
The IUPAC name of methyl (E,2E)-2-(1,3-benzodioxol-5-ylmethylidene)-4-(2-nitrophenyl)but-3-enoate (CID 102498390) is methyl (E,2E)-2-(1,3-benzodioxol-5-ylmethylidene)-4-(2-nitrophenyl)but-3-enoate.
What is the SMILES notation for methyl (E,2E)-2-(1,3-benzodioxol-5-ylmethylidene)-4-(2-nitrophenyl)but-3-enoate?
The canonical SMILES for methyl (E,2E)-2-(1,3-benzodioxol-5-ylmethylidene)-4-(2-nitrophenyl)but-3-enoate is COC(=O)C(/C=C/c1ccccc1[N+](=O)[O-])=C/c1ccc2c(c1)OCO2.
What is the InChIKey of methyl (E,2E)-2-(1,3-benzodioxol-5-ylmethylidene)-4-(2-nitrophenyl)but-3-enoate?
The InChIKey is CDKYMFJDPOOUDK-ARADJAMMSA-N. The full InChI is InChI=1S/C19H15NO6/c1-24-19(21)15(8-7-14-4-2-3-5-16(14)20(22)23)10-13-6-9-17-18(11-13)26-12-25-17/h2-11H,12H2,1H3/b8-7+,15-10+.
What are the key properties of methyl (E,2E)-2-(1,3-benzodioxol-5-ylmethylidene)-4-(2-nitrophenyl)but-3-enoate?
methyl (E,2E)-2-(1,3-benzodioxol-5-ylmethylidene)-4-(2-nitrophenyl)but-3-enoate has a molecular weight of 353.33 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,2E)-2-(1,3-benzodioxol-5-ylmethylidene)-4-(2-nitrophenyl)but-3-enoate is sourced from PubChem (CID 102498390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).