2-bromo-4-propan-2-yloxybenzonitrile

C10H10BrNO — CID 104573950

IUPAC2-bromo-4-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1ccc(C#N)c(Br)c1
InChIInChI=1S/C10H10BrNO/c1-7(2)13-9-4-3-8(6-12)10(11)5-9/h3-5,7H,1-2H3
InChIKeyYDVMJYQOEYXNNC-UHFFFAOYSA-N
MW240.10 g/mol
LogP3.11
Rot. Bonds2

About 2-bromo-4-propan-2-yloxybenzonitrile

2-bromo-4-propan-2-yloxybenzonitrile (PubChem CID 104573950) has the molecular formula C10H10BrNO and a molecular weight of 240.10 g/mol. Its IUPAC name is 2-bromo-4-propan-2-yloxybenzonitrile.

Molecular Properties

Compound Name2-bromo-4-propan-2-yloxybenzonitrile
PubChem CID104573950
Molecular FormulaC10H10BrNO
Molecular Weight240.10 g/mol
Exact Mass238.99
IUPAC Name2-bromo-4-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1ccc(C#N)c(Br)c1
InChIInChI=1S/C10H10BrNO/c1-7(2)13-9-4-3-8(6-12)10(11)5-9/h3-5,7H,1-2H3
InChIKeyYDVMJYQOEYXNNC-UHFFFAOYSA-N
XLogP3.11
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
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-butan-2-yloxybenzonitrile
CID 107276996
2-bromo-4-octan-2-yloxybenzonitrile
CID 107276955
2-cyclopropyl-4-propan-2-yloxybenzonitrile
CID 176886654
2-bromo-4-(4-methylpentoxy)benzonitrile
CID 107276960
2-bromo-4-propoxybenzonitrile
CID 104573953
2-bromo-1-propan-2-yl-4-propan-2-yloxybenzene
CID 130848311
2-bromo-4-(2,2-difluoroethoxy)benzonitrile
CID 107277090
2-cyano-4-propan-2-yloxybenzamide
CID 67277993
2-bromo-4-(2-methylphenoxy)benzonitrile
CID 107276924
(3-cyano-4-propan-2-yloxyphenoxy)boronic acid
CID 142790559
2-bromo-4-hexoxybenzonitrile
CID 107276962
2-bromo-4-[2-(dimethylamino)-2-methylpropoxy]benzonitrile
CID 107277073

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-propan-2-yloxybenzonitrile?
The IUPAC name of 2-bromo-4-propan-2-yloxybenzonitrile (CID 104573950) is 2-bromo-4-propan-2-yloxybenzonitrile.
What is the SMILES notation for 2-bromo-4-propan-2-yloxybenzonitrile?
The canonical SMILES for 2-bromo-4-propan-2-yloxybenzonitrile is CC(C)Oc1ccc(C#N)c(Br)c1.
What is the InChIKey of 2-bromo-4-propan-2-yloxybenzonitrile?
The InChIKey is YDVMJYQOEYXNNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO/c1-7(2)13-9-4-3-8(6-12)10(11)5-9/h3-5,7H,1-2H3.
What are the key properties of 2-bromo-4-propan-2-yloxybenzonitrile?
2-bromo-4-propan-2-yloxybenzonitrile has a molecular weight of 240.10 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-propan-2-yloxybenzonitrile is sourced from PubChem (CID 104573950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).