3-(4-bromo-3-methoxyphenyl)prop-2-enenitrile

C10H8BrNO — CID 169484396

IUPAC3-(4-bromo-3-methoxyphenyl)prop-2-enenitrile
SMILESCOc1cc(C=CC#N)ccc1Br
InChIInChI=1S/C10H8BrNO/c1-13-10-7-8(3-2-6-12)4-5-9(10)11/h2-5,7H,1H3
InChIKeyGTLRSMFXPHGAQW-UHFFFAOYSA-N
MW238.08 g/mol
LogP2.99
Rot. Bonds2

About 3-(4-bromo-3-methoxyphenyl)prop-2-enenitrile

3-(4-bromo-3-methoxyphenyl)prop-2-enenitrile (PubChem CID 169484396) has the molecular formula C10H8BrNO and a molecular weight of 238.08 g/mol. Its IUPAC name is 3-(4-bromo-3-methoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(4-bromo-3-methoxyphenyl)prop-2-enenitrile
PubChem CID169484396
Molecular FormulaC10H8BrNO
Molecular Weight238.08 g/mol
Exact Mass236.98
IUPAC Name3-(4-bromo-3-methoxyphenyl)prop-2-enenitrile
SMILESCOc1cc(C=CC#N)ccc1Br
InChIInChI=1S/C10H8BrNO/c1-13-10-7-8(3-2-6-12)4-5-9(10)11/h2-5,7H,1H3
InChIKeyGTLRSMFXPHGAQW-UHFFFAOYSA-N
XLogP2.99
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.08
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3-methoxy-4-methylphenyl)prop-2-enenitrile
CID 68959012
3-(4-amino-3-methoxyphenyl)prop-2-enenitrile
CID 76560017
3-(4-ethoxy-3-methoxyphenyl)prop-2-enenitrile
CID 5201241
3-[4-(hydroxymethyl)-3-methoxyphenyl]prop-2-enenitrile
CID 169483678
1-bromo-4-[(E)-2-(4-fluorophenyl)ethenyl]-2-methoxybenzene
CID 130290825
3-(4-bromo-3-methoxyphenyl)prop-2-ene-1-thiol
CID 169456250
(E)-3-(3-acetyl-4-methoxyphenyl)prop-2-enenitrile
CID 142143871
(E)-3-(6-methoxynaphthalen-2-yl)prop-2-enenitrile
CID 55206724
(E)-3-(4-methoxy-3-pentoxyphenyl)prop-2-enenitrile
CID 82161059
3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enenitrile
CID 169484546
[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 2-chloroacetate
CID 19226223
3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enenitrile
CID 76913713

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-methoxyphenyl)prop-2-enenitrile?
The IUPAC name of 3-(4-bromo-3-methoxyphenyl)prop-2-enenitrile (CID 169484396) is 3-(4-bromo-3-methoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for 3-(4-bromo-3-methoxyphenyl)prop-2-enenitrile?
The canonical SMILES for 3-(4-bromo-3-methoxyphenyl)prop-2-enenitrile is COc1cc(C=CC#N)ccc1Br.
What is the InChIKey of 3-(4-bromo-3-methoxyphenyl)prop-2-enenitrile?
The InChIKey is GTLRSMFXPHGAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO/c1-13-10-7-8(3-2-6-12)4-5-9(10)11/h2-5,7H,1H3.
What are the key properties of 3-(4-bromo-3-methoxyphenyl)prop-2-enenitrile?
3-(4-bromo-3-methoxyphenyl)prop-2-enenitrile has a molecular weight of 238.08 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-methoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 169484396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).