2-[(4-bromophenyl)-(oxolan-2-yl)methyl]propanedinitrile

C14H13BrN2O — CID 155934160

IUPAC2-[(4-bromophenyl)-(oxolan-2-yl)methyl]propanedinitrile
SMILESN#CC(C#N)C(c1ccc(Br)cc1)C1CCCO1
InChIInChI=1S/C14H13BrN2O/c15-12-5-3-10(4-6-12)14(11(8-16)9-17)13-2-1-7-18-13/h3-6,11,13-14H,1-2,7H2
InChIKeyMPNUEINAAGQDMI-UHFFFAOYSA-N
MW305.18 g/mol
LogP3.38
Rot. Bonds3

About 2-[(4-bromophenyl)-(oxolan-2-yl)methyl]propanedinitrile

2-[(4-bromophenyl)-(oxolan-2-yl)methyl]propanedinitrile (PubChem CID 155934160) has the molecular formula C14H13BrN2O and a molecular weight of 305.18 g/mol. Its IUPAC name is 2-[(4-bromophenyl)-(oxolan-2-yl)methyl]propanedinitrile.

Molecular Properties

Compound Name2-[(4-bromophenyl)-(oxolan-2-yl)methyl]propanedinitrile
PubChem CID155934160
Molecular FormulaC14H13BrN2O
Molecular Weight305.18 g/mol
Exact Mass304.02
IUPAC Name2-[(4-bromophenyl)-(oxolan-2-yl)methyl]propanedinitrile
SMILESN#CC(C#N)C(c1ccc(Br)cc1)C1CCCO1
InChIInChI=1S/C14H13BrN2O/c15-12-5-3-10(4-6-12)14(11(8-16)9-17)13-2-1-7-18-13/h3-6,11,13-14H,1-2,7H2
InChIKeyMPNUEINAAGQDMI-UHFFFAOYSA-N
XLogP3.38
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.18
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)-(oxolan-2-yl)methyl]propanedinitrile?
The IUPAC name of 2-[(4-bromophenyl)-(oxolan-2-yl)methyl]propanedinitrile (CID 155934160) is 2-[(4-bromophenyl)-(oxolan-2-yl)methyl]propanedinitrile.
What is the SMILES notation for 2-[(4-bromophenyl)-(oxolan-2-yl)methyl]propanedinitrile?
The canonical SMILES for 2-[(4-bromophenyl)-(oxolan-2-yl)methyl]propanedinitrile is N#CC(C#N)C(c1ccc(Br)cc1)C1CCCO1.
What is the InChIKey of 2-[(4-bromophenyl)-(oxolan-2-yl)methyl]propanedinitrile?
The InChIKey is MPNUEINAAGQDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O/c15-12-5-3-10(4-6-12)14(11(8-16)9-17)13-2-1-7-18-13/h3-6,11,13-14H,1-2,7H2.
What are the key properties of 2-[(4-bromophenyl)-(oxolan-2-yl)methyl]propanedinitrile?
2-[(4-bromophenyl)-(oxolan-2-yl)methyl]propanedinitrile has a molecular weight of 305.18 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)-(oxolan-2-yl)methyl]propanedinitrile is sourced from PubChem (CID 155934160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).