(4-nitrophenyl)methyl (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate

C17H12N2O8 — CID 8653212

IUPAC(4-nitrophenyl)methyl (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
SMILESO=C(/C=C/c1cc2c(cc1[N+](=O)[O-])OCO2)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H12N2O8/c20-17(25-9-11-1-4-13(5-2-11)18(21)22)6-3-12-7-15-16(27-10-26-15)8-14(12)19(23)24/h1-8H,9-10H2/b6-3+
InChIKeyFQNBXSSUCANZRZ-ZZXKWVIFSA-N
MW372.29 g/mol
LogP2.99
Rot. Bonds6

About (4-nitrophenyl)methyl (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate

(4-nitrophenyl)methyl (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate (PubChem CID 8653212) has the molecular formula C17H12N2O8 and a molecular weight of 372.29 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
PubChem CID8653212
Molecular FormulaC17H12N2O8
Molecular Weight372.29 g/mol
Exact Mass372.06
IUPAC Name(4-nitrophenyl)methyl (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
SMILESO=C(/C=C/c1cc2c(cc1[N+](=O)[O-])OCO2)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H12N2O8/c20-17(25-9-11-1-4-13(5-2-11)18(21)22)6-3-12-7-15-16(27-10-26-15)8-14(12)19(23)24/h1-8H,9-10H2/b6-3+
InChIKeyFQNBXSSUCANZRZ-ZZXKWVIFSA-N
XLogP2.99
TPSA131.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.29
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

methyl 4-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]oxymethyl]benzoate
CID 7716466
(3-fluorophenyl)methyl (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8654049
(2-cyanophenyl)methyl (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 7571652
methyl 3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 86018632
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 7716648
[2-(azepan-1-yl)-2-oxoethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 7716491
[2-(cyclohexylamino)-2-oxoethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8653765
(3,4-dimethylphenyl) (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 9192248
[2-oxo-2-(propylamino)ethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 7716570
[2-oxo-2-(4-propan-2-ylphenyl)ethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8654136
[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8958822
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8654143

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate?
The IUPAC name of (4-nitrophenyl)methyl (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate (CID 8653212) is (4-nitrophenyl)methyl (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate.
What is the SMILES notation for (4-nitrophenyl)methyl (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate?
The canonical SMILES for (4-nitrophenyl)methyl (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate is O=C(/C=C/c1cc2c(cc1[N+](=O)[O-])OCO2)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate?
The InChIKey is FQNBXSSUCANZRZ-ZZXKWVIFSA-N. The full InChI is InChI=1S/C17H12N2O8/c20-17(25-9-11-1-4-13(5-2-11)18(21)22)6-3-12-7-15-16(27-10-26-15)8-14(12)19(23)24/h1-8H,9-10H2/b6-3+.
What are the key properties of (4-nitrophenyl)methyl (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate?
(4-nitrophenyl)methyl (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate has a molecular weight of 372.29 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate is sourced from PubChem (CID 8653212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).