4-(3-bromoprop-1-enyl)-2-methoxybenzonitrile

C11H10BrNO — CID 169475907

IUPAC4-(3-bromoprop-1-enyl)-2-methoxybenzonitrile
SMILESCOc1cc(C=CCBr)ccc1C#N
InChIInChI=1S/C11H10BrNO/c1-14-11-7-9(3-2-6-12)4-5-10(11)8-13/h2-5,7H,6H2,1H3
InChIKeyGBOITFYFNCBWLC-UHFFFAOYSA-N
MW252.11 g/mol
LogP2.97
Rot. Bonds3

About 4-(3-bromoprop-1-enyl)-2-methoxybenzonitrile

4-(3-bromoprop-1-enyl)-2-methoxybenzonitrile (PubChem CID 169475907) has the molecular formula C11H10BrNO and a molecular weight of 252.11 g/mol. Its IUPAC name is 4-(3-bromoprop-1-enyl)-2-methoxybenzonitrile.

Molecular Properties

Compound Name4-(3-bromoprop-1-enyl)-2-methoxybenzonitrile
PubChem CID169475907
Molecular FormulaC11H10BrNO
Molecular Weight252.11 g/mol
Exact Mass250.99
IUPAC Name4-(3-bromoprop-1-enyl)-2-methoxybenzonitrile
SMILESCOc1cc(C=CCBr)ccc1C#N
InChIInChI=1S/C11H10BrNO/c1-14-11-7-9(3-2-6-12)4-5-10(11)8-13/h2-5,7H,6H2,1H3
InChIKeyGBOITFYFNCBWLC-UHFFFAOYSA-N
XLogP2.97
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.11
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(4-bromobut-1-enyl)-2-methoxybenzonitrile
CID 170497897
4-(4-hydroxybut-1-enyl)-2-methoxybenzonitrile
CID 170477013
4-(3-azidoprop-1-enyl)-2-methoxybenzonitrile
CID 169462173
4-(3-bromoprop-1-enyl)-2-methoxybenzaldehyde
CID 169475725
5-(4-aminobut-1-enyl)-2-methoxybenzonitrile
CID 170487372
tert-butyl (E)-3-(4-cyano-3-methoxyphenyl)prop-2-enoate
CID 68777112
4-(iodomethyl)-2-methoxybenzonitrile
CID 106794525
2-methoxy-5-[(E)-3-(methylamino)but-1-enyl]benzonitrile
CID 103092018
2-(3-bromoprop-1-enyl)-6-methoxybenzonitrile
CID 169475910
5-(3-amino-2-methylprop-1-enyl)-2-methoxybenzonitrile
CID 79329259
5,8-dimethoxynaphthalene-2,3-dicarbonitrile
CID 15323116
methyl 2-[(E)-2-(4-cyano-3-methoxyphenyl)ethenyl]-1,3-thiazole-5-carboxylate
CID 119051361

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromoprop-1-enyl)-2-methoxybenzonitrile?
The IUPAC name of 4-(3-bromoprop-1-enyl)-2-methoxybenzonitrile (CID 169475907) is 4-(3-bromoprop-1-enyl)-2-methoxybenzonitrile.
What is the SMILES notation for 4-(3-bromoprop-1-enyl)-2-methoxybenzonitrile?
The canonical SMILES for 4-(3-bromoprop-1-enyl)-2-methoxybenzonitrile is COc1cc(C=CCBr)ccc1C#N.
What is the InChIKey of 4-(3-bromoprop-1-enyl)-2-methoxybenzonitrile?
The InChIKey is GBOITFYFNCBWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO/c1-14-11-7-9(3-2-6-12)4-5-10(11)8-13/h2-5,7H,6H2,1H3.
What are the key properties of 4-(3-bromoprop-1-enyl)-2-methoxybenzonitrile?
4-(3-bromoprop-1-enyl)-2-methoxybenzonitrile has a molecular weight of 252.11 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromoprop-1-enyl)-2-methoxybenzonitrile is sourced from PubChem (CID 169475907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).