3-(4-bromoanilino)pentanenitrile

C11H13BrN2 — CID 43368613

IUPAC3-(4-bromoanilino)pentanenitrile
SMILESCCC(CC#N)Nc1ccc(Br)cc1
InChIInChI=1S/C11H13BrN2/c1-2-10(7-8-13)14-11-5-3-9(12)4-6-11/h3-6,10,14H,2,7H2,1H3
InChIKeyXDFPYQUZCDLAQU-UHFFFAOYSA-N
MW253.14 g/mol
LogP3.55
Rot. Bonds4

About 3-(4-bromoanilino)pentanenitrile

3-(4-bromoanilino)pentanenitrile (PubChem CID 43368613) has the molecular formula C11H13BrN2 and a molecular weight of 253.14 g/mol. Its IUPAC name is 3-(4-bromoanilino)pentanenitrile.

Molecular Properties

Compound Name3-(4-bromoanilino)pentanenitrile
PubChem CID43368613
Molecular FormulaC11H13BrN2
Molecular Weight253.14 g/mol
Exact Mass252.03
IUPAC Name3-(4-bromoanilino)pentanenitrile
SMILESCCC(CC#N)Nc1ccc(Br)cc1
InChIInChI=1S/C11H13BrN2/c1-2-10(7-8-13)14-11-5-3-9(12)4-6-11/h3-6,10,14H,2,7H2,1H3
InChIKeyXDFPYQUZCDLAQU-UHFFFAOYSA-N
XLogP3.55
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.14
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromoanilino)pentanenitrile?
The IUPAC name of 3-(4-bromoanilino)pentanenitrile (CID 43368613) is 3-(4-bromoanilino)pentanenitrile.
What is the SMILES notation for 3-(4-bromoanilino)pentanenitrile?
The canonical SMILES for 3-(4-bromoanilino)pentanenitrile is CCC(CC#N)Nc1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromoanilino)pentanenitrile?
The InChIKey is XDFPYQUZCDLAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2/c1-2-10(7-8-13)14-11-5-3-9(12)4-6-11/h3-6,10,14H,2,7H2,1H3.
What are the key properties of 3-(4-bromoanilino)pentanenitrile?
3-(4-bromoanilino)pentanenitrile has a molecular weight of 253.14 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromoanilino)pentanenitrile is sourced from PubChem (CID 43368613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).