methyl 3-(6-bromo-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate

C12H8BrNO4 — CID 3103209

IUPACmethyl 3-(6-bromo-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate
SMILESCOC(=O)C(C#N)=Cc1cc2c(cc1Br)OCO2
InChIInChI=1S/C12H8BrNO4/c1-16-12(15)8(5-14)2-7-3-10-11(4-9(7)13)18-6-17-10/h2-4H,6H2,1H3
InChIKeyUNSNYPYRICSUAO-UHFFFAOYSA-N
MW310.10 g/mol
LogP2.26
Rot. Bonds2

About methyl 3-(6-bromo-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate

methyl 3-(6-bromo-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate (PubChem CID 3103209) has the molecular formula C12H8BrNO4 and a molecular weight of 310.10 g/mol. Its IUPAC name is methyl 3-(6-bromo-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate.

Molecular Properties

Compound Namemethyl 3-(6-bromo-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate
PubChem CID3103209
Molecular FormulaC12H8BrNO4
Molecular Weight310.10 g/mol
Exact Mass308.96
IUPAC Namemethyl 3-(6-bromo-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate
SMILESCOC(=O)C(C#N)=Cc1cc2c(cc1Br)OCO2
InChIInChI=1S/C12H8BrNO4/c1-16-12(15)8(5-14)2-7-3-10-11(4-9(7)13)18-6-17-10/h2-4H,6H2,1H3
InChIKeyUNSNYPYRICSUAO-UHFFFAOYSA-N
XLogP2.26
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.10
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate
CID 768567
(E)-3-(6-bromo-1,3-benzodioxol-5-yl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide
CID 6164143
(E)-3-(6-bromo-1,3-benzodioxol-5-yl)-2-cyano-N-(2-methoxy-5-nitrophenyl)prop-2-enamide
CID 6278330
3-[[(E)-3-(6-bromo-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 6166417
(E)-2-cyano-3-(6-methyl-1,3-benzodioxol-5-yl)prop-2-enamide
CID 21234538
(Z)-3-(6-bromo-1,3-benzodioxol-5-yl)-2-phenylprop-2-enenitrile
CID 126371449
(E)-2-cyano-N-cyclopropyl-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-2-enamide
CID 126209937
methyl 2-cyano-3-(2-ethylphenyl)prop-2-enoate
CID 86010028
(E)-2-cyano-3-(6-methoxy-1,3-benzodioxol-5-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 126089879
(2E)-2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 6128855
N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-N-methylmethanamine
CID 11054766
(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(6-bromo-1,3-benzodioxol-5-yl)prop-2-enenitrile
CID 17479840

Frequently Asked Questions

What is the IUPAC name of methyl 3-(6-bromo-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate?
The IUPAC name of methyl 3-(6-bromo-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate (CID 3103209) is methyl 3-(6-bromo-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate.
What is the SMILES notation for methyl 3-(6-bromo-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate?
The canonical SMILES for methyl 3-(6-bromo-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate is COC(=O)C(C#N)=Cc1cc2c(cc1Br)OCO2.
What is the InChIKey of methyl 3-(6-bromo-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate?
The InChIKey is UNSNYPYRICSUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrNO4/c1-16-12(15)8(5-14)2-7-3-10-11(4-9(7)13)18-6-17-10/h2-4H,6H2,1H3.
What are the key properties of methyl 3-(6-bromo-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate?
methyl 3-(6-bromo-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate has a molecular weight of 310.10 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(6-bromo-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate is sourced from PubChem (CID 3103209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).