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

C18H12N2O6 — CID 7571652

IUPAC(2-cyanophenyl)methyl (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
SMILESN#Cc1ccccc1COC(=O)/C=C/c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C18H12N2O6/c19-9-13-3-1-2-4-14(13)10-24-18(21)6-5-12-7-16-17(26-11-25-16)8-15(12)20(22)23/h1-8H,10-11H2/b6-5+
InChIKeyBQLIXFFQLQPVAD-AATRIKPKSA-N
MW352.30 g/mol
LogP2.95
Rot. Bonds5

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

(2-cyanophenyl)methyl (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate (PubChem CID 7571652) has the molecular formula C18H12N2O6 and a molecular weight of 352.30 g/mol. Its IUPAC name is (2-cyanophenyl)methyl (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate.

Molecular Properties

Compound Name(2-cyanophenyl)methyl (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
PubChem CID7571652
Molecular FormulaC18H12N2O6
Molecular Weight352.30 g/mol
Exact Mass352.07
IUPAC Name(2-cyanophenyl)methyl (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
SMILESN#Cc1ccccc1COC(=O)/C=C/c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C18H12N2O6/c19-9-13-3-1-2-4-14(13)10-24-18(21)6-5-12-7-16-17(26-11-25-16)8-15(12)20(22)23/h1-8H,10-11H2/b6-5+
InChIKeyBQLIXFFQLQPVAD-AATRIKPKSA-N
XLogP2.95
TPSA111.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.30
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

(4-nitrophenyl)methyl (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8653212
(2-cyanophenyl)methyl 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 3886544
(E)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
CID 9471813
(3-fluorophenyl)methyl (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8654049
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8654143
methyl 4-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]oxymethyl]benzoate
CID 7716466
(2-cyanophenyl)methyl (E)-3-(2-methylphenyl)prop-2-enoate
CID 8559782
methyl 3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 86018632
[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 43040450
(E)-1-(3-hydroxyphenyl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 19562768
[2-oxo-2-(4-propan-2-ylphenyl)ethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8654136
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 7716582

Frequently Asked Questions

What is the IUPAC name of (2-cyanophenyl)methyl (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate?
The IUPAC name of (2-cyanophenyl)methyl (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate (CID 7571652) is (2-cyanophenyl)methyl (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate.
What is the SMILES notation for (2-cyanophenyl)methyl (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate?
The canonical SMILES for (2-cyanophenyl)methyl (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate is N#Cc1ccccc1COC(=O)/C=C/c1cc2c(cc1[N+](=O)[O-])OCO2.
What is the InChIKey of (2-cyanophenyl)methyl (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate?
The InChIKey is BQLIXFFQLQPVAD-AATRIKPKSA-N. The full InChI is InChI=1S/C18H12N2O6/c19-9-13-3-1-2-4-14(13)10-24-18(21)6-5-12-7-16-17(26-11-25-16)8-15(12)20(22)23/h1-8H,10-11H2/b6-5+.
What are the key properties of (2-cyanophenyl)methyl (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate?
(2-cyanophenyl)methyl (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate has a molecular weight of 352.30 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyanophenyl)methyl (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate is sourced from PubChem (CID 7571652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).