4-(4-bromobut-1-enyl)-2-methoxybenzonitrile

C12H12BrNO — CID 170497897

IUPAC4-(4-bromobut-1-enyl)-2-methoxybenzonitrile
SMILESCOc1cc(C=CCCBr)ccc1C#N
InChIInChI=1S/C12H12BrNO/c1-15-12-8-10(4-2-3-7-13)5-6-11(12)9-14/h2,4-6,8H,3,7H2,1H3
InChIKeyHATMHLLSZZELPY-UHFFFAOYSA-N
MW266.14 g/mol
LogP3.37
Rot. Bonds4

About 4-(4-bromobut-1-enyl)-2-methoxybenzonitrile

4-(4-bromobut-1-enyl)-2-methoxybenzonitrile (PubChem CID 170497897) has the molecular formula C12H12BrNO and a molecular weight of 266.14 g/mol. Its IUPAC name is 4-(4-bromobut-1-enyl)-2-methoxybenzonitrile.

Molecular Properties

Compound Name4-(4-bromobut-1-enyl)-2-methoxybenzonitrile
PubChem CID170497897
Molecular FormulaC12H12BrNO
Molecular Weight266.14 g/mol
Exact Mass265.01
IUPAC Name4-(4-bromobut-1-enyl)-2-methoxybenzonitrile
SMILESCOc1cc(C=CCCBr)ccc1C#N
InChIInChI=1S/C12H12BrNO/c1-15-12-8-10(4-2-3-7-13)5-6-11(12)9-14/h2,4-6,8H,3,7H2,1H3
InChIKeyHATMHLLSZZELPY-UHFFFAOYSA-N
XLogP3.37
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.14
LogP ≤ 53.37
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-(3-bromoprop-1-enyl)-2-methoxybenzonitrile
CID 169475907
4-(4-hydroxybut-1-enyl)-2-methoxybenzonitrile
CID 170477013
5-(4-aminobut-1-enyl)-2-methoxybenzonitrile
CID 170487372
4-(3-azidoprop-1-enyl)-2-methoxybenzonitrile
CID 169462173
4-(iodomethyl)-2-methoxybenzonitrile
CID 106794525
tert-butyl (E)-3-(4-cyano-3-methoxyphenyl)prop-2-enoate
CID 68777112
1-(8-bromoocta-1,5-dienyl)-4-methoxybenzene
CID 54162111
1,2-dimethoxy-4-[(E)-pent-1-enyl]benzene
CID 12892889
4-amino-2-(4-bromobut-1-enyl)benzonitrile
CID 170497406
4-(4-aminobut-1-enyl)-2-phenylmethoxybenzonitrile
CID 170487913
5-[(Z)-5-bromopent-1-enyl]-1,2,3-trimethoxybenzene
CID 67644714
1-(4-bromobut-1-enyl)-2-methoxy-4-nitrobenzene
CID 170498122

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromobut-1-enyl)-2-methoxybenzonitrile?
The IUPAC name of 4-(4-bromobut-1-enyl)-2-methoxybenzonitrile (CID 170497897) is 4-(4-bromobut-1-enyl)-2-methoxybenzonitrile.
What is the SMILES notation for 4-(4-bromobut-1-enyl)-2-methoxybenzonitrile?
The canonical SMILES for 4-(4-bromobut-1-enyl)-2-methoxybenzonitrile is COc1cc(C=CCCBr)ccc1C#N.
What is the InChIKey of 4-(4-bromobut-1-enyl)-2-methoxybenzonitrile?
The InChIKey is HATMHLLSZZELPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO/c1-15-12-8-10(4-2-3-7-13)5-6-11(12)9-14/h2,4-6,8H,3,7H2,1H3.
What are the key properties of 4-(4-bromobut-1-enyl)-2-methoxybenzonitrile?
4-(4-bromobut-1-enyl)-2-methoxybenzonitrile has a molecular weight of 266.14 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromobut-1-enyl)-2-methoxybenzonitrile is sourced from PubChem (CID 170497897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).