2-(3-bromoprop-1-enyl)-6-methoxybenzonitrile

C11H10BrNO — CID 169475910

IUPAC2-(3-bromoprop-1-enyl)-6-methoxybenzonitrile
SMILESCOc1cccc(C=CCBr)c1C#N
InChIInChI=1S/C11H10BrNO/c1-14-11-6-2-4-9(5-3-7-12)10(11)8-13/h2-6H,7H2,1H3
InChIKeyWYJCRDNELLWWHJ-UHFFFAOYSA-N
MW252.11 g/mol
LogP2.97
Rot. Bonds3

About 2-(3-bromoprop-1-enyl)-6-methoxybenzonitrile

2-(3-bromoprop-1-enyl)-6-methoxybenzonitrile (PubChem CID 169475910) has the molecular formula C11H10BrNO and a molecular weight of 252.11 g/mol. Its IUPAC name is 2-(3-bromoprop-1-enyl)-6-methoxybenzonitrile.

Molecular Properties

Compound Name2-(3-bromoprop-1-enyl)-6-methoxybenzonitrile
PubChem CID169475910
Molecular FormulaC11H10BrNO
Molecular Weight252.11 g/mol
Exact Mass250.99
IUPAC Name2-(3-bromoprop-1-enyl)-6-methoxybenzonitrile
SMILESCOc1cccc(C=CCBr)c1C#N
InChIInChI=1S/C11H10BrNO/c1-14-11-6-2-4-9(5-3-7-12)10(11)8-13/h2-6H,7H2,1H3
InChIKeyWYJCRDNELLWWHJ-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

1-(3-bromoprop-1-enyl)-2-chloro-3-methoxybenzene
CID 169476604
2-amino-6-(3-methoxyprop-1-enyl)benzonitrile
CID 67399563
1-(3-bromoprop-1-enyl)-3-fluoro-2-methoxybenzene
CID 169475359
4-(3-bromoprop-1-enyl)-2-methoxybenzonitrile
CID 169475907
2-(3-methoxyprop-1-enyl)-6-(sulfonylamino)benzonitrile
CID 151108423
2-methoxy-6-propan-2-ylbenzonitrile
CID 59589303
1-(3-bromoprop-1-enyl)-4,5-difluoro-2-methoxybenzene
CID 169475772
2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-6-methoxybenzonitrile
CID 170806767
(E)-3-(2,3-dimethoxyphenyl)prop-2-en-1-ol
CID 67913122
(E)-3-(2-methoxyphenyl)prop-2-en-1-ol
CID 11400969
1-methoxy-2-[(1E,5E)-3,3,4,4-tetradeuterio-6-(2-methoxyphenyl)hexa-1,5-dienyl]benzene
CID 10709219
1-(3-bromoprop-1-enyl)-2-(dimethoxymethyl)benzene
CID 169475971

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromoprop-1-enyl)-6-methoxybenzonitrile?
The IUPAC name of 2-(3-bromoprop-1-enyl)-6-methoxybenzonitrile (CID 169475910) is 2-(3-bromoprop-1-enyl)-6-methoxybenzonitrile.
What is the SMILES notation for 2-(3-bromoprop-1-enyl)-6-methoxybenzonitrile?
The canonical SMILES for 2-(3-bromoprop-1-enyl)-6-methoxybenzonitrile is COc1cccc(C=CCBr)c1C#N.
What is the InChIKey of 2-(3-bromoprop-1-enyl)-6-methoxybenzonitrile?
The InChIKey is WYJCRDNELLWWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO/c1-14-11-6-2-4-9(5-3-7-12)10(11)8-13/h2-6H,7H2,1H3.
What are the key properties of 2-(3-bromoprop-1-enyl)-6-methoxybenzonitrile?
2-(3-bromoprop-1-enyl)-6-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 2-(3-bromoprop-1-enyl)-6-methoxybenzonitrile is sourced from PubChem (CID 169475910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).