2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-hydroxymethyl]prop-2-enenitrile

C14H14BrNO3 — CID 43186425

IUPAC2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-hydroxymethyl]prop-2-enenitrile
SMILESC=CCOc1c(Br)cc(C(O)C(=C)C#N)cc1OC
InChIInChI=1S/C14H14BrNO3/c1-4-5-19-14-11(15)6-10(7-12(14)18-3)13(17)9(2)8-16/h4,6-7,13,17H,1-2,5H2,3H3
InChIKeyLKKROFXQDDZYAR-UHFFFAOYSA-N
MW324.17 g/mol
LogP3.14
Rot. Bonds6

About 2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-hydroxymethyl]prop-2-enenitrile

2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-hydroxymethyl]prop-2-enenitrile (PubChem CID 43186425) has the molecular formula C14H14BrNO3 and a molecular weight of 324.17 g/mol. Its IUPAC name is 2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-hydroxymethyl]prop-2-enenitrile.

Molecular Properties

Compound Name2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-hydroxymethyl]prop-2-enenitrile
PubChem CID43186425
Molecular FormulaC14H14BrNO3
Molecular Weight324.17 g/mol
Exact Mass323.02
IUPAC Name2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-hydroxymethyl]prop-2-enenitrile
SMILESC=CCOc1c(Br)cc(C(O)C(=C)C#N)cc1OC
InChIInChI=1S/C14H14BrNO3/c1-4-5-19-14-11(15)6-10(7-12(14)18-3)13(17)9(2)8-16/h4,6-7,13,17H,1-2,5H2,3H3
InChIKeyLKKROFXQDDZYAR-UHFFFAOYSA-N
XLogP3.14
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.17
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-5-methoxy-4-prop-2-enoxybenzonitrile
CID 19618052
2-(3-bromo-4-methoxy-5-prop-2-enoxyphenyl)acetonitrile
CID 11185144
methyl 2-[(3-bromo-5-methoxy-4-propoxyphenyl)-hydroxymethyl]prop-2-enoate
CID 43100448
(E)-N-(4-acetamidophenyl)-3-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-2-cyanoprop-2-enamide
CID 24582784
(Z)-3-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-N-butyl-2-cyanoprop-2-enamide
CID 99893769
(1R)-2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]-1-phenylethanol
CID 8623169
4-[[(E)-3-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 24582761
(2R)-2-(3-bromo-4,5-dimethoxyphenyl)-2-hydroxyacetic acid
CID 66728449
(1S)-N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-phenylethanamine
CID 2217269
N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-methylbutan-1-amine
CID 17210603
2-[2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]ethylamino]ethanol;dihydrochloride
CID 17332395
(2R)-2-amino-2-(3-bromo-4-ethoxy-5-methoxyphenyl)acetic acid
CID 7139595

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-hydroxymethyl]prop-2-enenitrile?
The IUPAC name of 2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-hydroxymethyl]prop-2-enenitrile (CID 43186425) is 2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-hydroxymethyl]prop-2-enenitrile.
What is the SMILES notation for 2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-hydroxymethyl]prop-2-enenitrile?
The canonical SMILES for 2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-hydroxymethyl]prop-2-enenitrile is C=CCOc1c(Br)cc(C(O)C(=C)C#N)cc1OC.
What is the InChIKey of 2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-hydroxymethyl]prop-2-enenitrile?
The InChIKey is LKKROFXQDDZYAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO3/c1-4-5-19-14-11(15)6-10(7-12(14)18-3)13(17)9(2)8-16/h4,6-7,13,17H,1-2,5H2,3H3.
What are the key properties of 2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-hydroxymethyl]prop-2-enenitrile?
2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-hydroxymethyl]prop-2-enenitrile has a molecular weight of 324.17 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-hydroxymethyl]prop-2-enenitrile is sourced from PubChem (CID 43186425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).