2-bromo-4-propoxybenzonitrile

C10H10BrNO — CID 104573953

IUPAC2-bromo-4-propoxybenzonitrile
SMILESCCCOc1ccc(C#N)c(Br)c1
InChIInChI=1S/C10H10BrNO/c1-2-5-13-9-4-3-8(7-12)10(11)6-9/h3-4,6H,2,5H2,1H3
InChIKeyIBDZXHGLLCKXOM-UHFFFAOYSA-N
MW240.10 g/mol
LogP3.11
Rot. Bonds3

About 2-bromo-4-propoxybenzonitrile

2-bromo-4-propoxybenzonitrile (PubChem CID 104573953) has the molecular formula C10H10BrNO and a molecular weight of 240.10 g/mol. Its IUPAC name is 2-bromo-4-propoxybenzonitrile.

Molecular Properties

Compound Name2-bromo-4-propoxybenzonitrile
PubChem CID104573953
Molecular FormulaC10H10BrNO
Molecular Weight240.10 g/mol
Exact Mass238.99
IUPAC Name2-bromo-4-propoxybenzonitrile
SMILESCCCOc1ccc(C#N)c(Br)c1
InChIInChI=1S/C10H10BrNO/c1-2-5-13-9-4-3-8(7-12)10(11)6-9/h3-4,6H,2,5H2,1H3
InChIKeyIBDZXHGLLCKXOM-UHFFFAOYSA-N
XLogP3.11
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.10
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-4-hexoxybenzonitrile
CID 107276962
2-bromo-4-(4-methylpentoxy)benzonitrile
CID 107276960
2-bromo-4-(2,2-difluoroethoxy)benzonitrile
CID 107277090
2-bromo-4-[2-(dimethylamino)-2-methylpropoxy]benzonitrile
CID 107277073
2-bromo-4-butan-2-yloxybenzonitrile
CID 107276996
2-bromo-4-(cyclopentylmethoxy)benzonitrile
CID 107277070
2-bromo-4-propan-2-yloxybenzonitrile
CID 104573950
2-bromo-4-octan-2-yloxybenzonitrile
CID 107276955
2-bromo-4-[2-(oxan-2-yloxy)ethoxy]benzonitrile
CID 177043004
2-bromo-4-(piperidin-2-ylmethoxy)benzonitrile
CID 107281541
2-chloro-4-decoxybenzonitrile
CID 102724082
2-(4-propoxyphenyl)sulfanylbenzene-1,4-dicarbonitrile
CID 10565745

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-propoxybenzonitrile?
The IUPAC name of 2-bromo-4-propoxybenzonitrile (CID 104573953) is 2-bromo-4-propoxybenzonitrile.
What is the SMILES notation for 2-bromo-4-propoxybenzonitrile?
The canonical SMILES for 2-bromo-4-propoxybenzonitrile is CCCOc1ccc(C#N)c(Br)c1.
What is the InChIKey of 2-bromo-4-propoxybenzonitrile?
The InChIKey is IBDZXHGLLCKXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO/c1-2-5-13-9-4-3-8(7-12)10(11)6-9/h3-4,6H,2,5H2,1H3.
What are the key properties of 2-bromo-4-propoxybenzonitrile?
2-bromo-4-propoxybenzonitrile has a molecular weight of 240.10 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-propoxybenzonitrile is sourced from PubChem (CID 104573953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).