3-(3-bromo-4,5-dimethoxyphenyl)-2-formylprop-2-enenitrile

C12H10BrNO3 — CID 76556882

IUPAC3-(3-bromo-4,5-dimethoxyphenyl)-2-formylprop-2-enenitrile
SMILESCOc1cc(C=C(C#N)C=O)cc(Br)c1OC
InChIInChI=1S/C12H10BrNO3/c1-16-11-5-8(3-9(6-14)7-15)4-10(13)12(11)17-2/h3-5,7H,1-2H3
InChIKeyIGUSABFLKSOPDX-UHFFFAOYSA-N
MW296.12 g/mol
LogP2.57
Rot. Bonds4

About 3-(3-bromo-4,5-dimethoxyphenyl)-2-formylprop-2-enenitrile

3-(3-bromo-4,5-dimethoxyphenyl)-2-formylprop-2-enenitrile (PubChem CID 76556882) has the molecular formula C12H10BrNO3 and a molecular weight of 296.12 g/mol. Its IUPAC name is 3-(3-bromo-4,5-dimethoxyphenyl)-2-formylprop-2-enenitrile.

Molecular Properties

Compound Name3-(3-bromo-4,5-dimethoxyphenyl)-2-formylprop-2-enenitrile
PubChem CID76556882
Molecular FormulaC12H10BrNO3
Molecular Weight296.12 g/mol
Exact Mass294.98
IUPAC Name3-(3-bromo-4,5-dimethoxyphenyl)-2-formylprop-2-enenitrile
SMILESCOc1cc(C=C(C#N)C=O)cc(Br)c1OC
InChIInChI=1S/C12H10BrNO3/c1-16-11-5-8(3-9(6-14)7-15)4-10(13)12(11)17-2/h3-5,7H,1-2H3
InChIKeyIGUSABFLKSOPDX-UHFFFAOYSA-N
XLogP2.57
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.12
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-bromo-4,5-dimethoxyphenyl)-2-(methoxymethyl)prop-2-enenitrile
CID 141352384
(E)-2-formyl-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile
CID 88796286
(Z)-3-(3-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 94848833
(E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide
CID 17267194
(Z)-3-(3-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(2-iodophenyl)prop-2-enamide
CID 2371174
3-bromo-4,5-dimethoxybenzaldehyde;3-bromo-4-hydroxy-5-methoxybenzaldehyde;1-bromo-2,3,5-trimethoxybenzene
CID 158403015
methyl (Z)-3-(3-bromo-5-methoxy-4-propoxyphenyl)-2-cyanoprop-2-enoate
CID 2688356
(2Z)-2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-4-methyl-3-oxopentanenitrile
CID 52643683
(E)-3-(3-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 1271896
(Z)-2-(1H-benzimidazol-2-yl)-3-(3-bromo-4,5-dimethoxyphenyl)prop-2-enenitrile
CID 21231161
(E)-3-(3-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
CID 17264600
2-(3-bromo-4,5-dimethoxyphenyl)acetaldehyde
CID 59259548

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4,5-dimethoxyphenyl)-2-formylprop-2-enenitrile?
The IUPAC name of 3-(3-bromo-4,5-dimethoxyphenyl)-2-formylprop-2-enenitrile (CID 76556882) is 3-(3-bromo-4,5-dimethoxyphenyl)-2-formylprop-2-enenitrile.
What is the SMILES notation for 3-(3-bromo-4,5-dimethoxyphenyl)-2-formylprop-2-enenitrile?
The canonical SMILES for 3-(3-bromo-4,5-dimethoxyphenyl)-2-formylprop-2-enenitrile is COc1cc(C=C(C#N)C=O)cc(Br)c1OC.
What is the InChIKey of 3-(3-bromo-4,5-dimethoxyphenyl)-2-formylprop-2-enenitrile?
The InChIKey is IGUSABFLKSOPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO3/c1-16-11-5-8(3-9(6-14)7-15)4-10(13)12(11)17-2/h3-5,7H,1-2H3.
What are the key properties of 3-(3-bromo-4,5-dimethoxyphenyl)-2-formylprop-2-enenitrile?
3-(3-bromo-4,5-dimethoxyphenyl)-2-formylprop-2-enenitrile has a molecular weight of 296.12 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4,5-dimethoxyphenyl)-2-formylprop-2-enenitrile is sourced from PubChem (CID 76556882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).