(E)-3-(8-bromonaphthalen-1-yl)prop-2-enenitrile

C13H8BrN — CID 170362843

IUPAC(E)-3-(8-bromonaphthalen-1-yl)prop-2-enenitrile
SMILESN#C/C=C/c1cccc2cccc(Br)c12
InChIInChI=1S/C13H8BrN/c14-12-8-2-6-10-4-1-5-11(13(10)12)7-3-9-15/h1-8H/b7-3+
InChIKeyXJPYQGINYQXCJR-XVNBXDOJSA-N
MW258.12 g/mol
LogP4.14
Rot. Bonds1

About (E)-3-(8-bromonaphthalen-1-yl)prop-2-enenitrile

(E)-3-(8-bromonaphthalen-1-yl)prop-2-enenitrile (PubChem CID 170362843) has the molecular formula C13H8BrN and a molecular weight of 258.12 g/mol. Its IUPAC name is (E)-3-(8-bromonaphthalen-1-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(8-bromonaphthalen-1-yl)prop-2-enenitrile
PubChem CID170362843
Molecular FormulaC13H8BrN
Molecular Weight258.12 g/mol
Exact Mass256.98
IUPAC Name(E)-3-(8-bromonaphthalen-1-yl)prop-2-enenitrile
SMILESN#C/C=C/c1cccc2cccc(Br)c12
InChIInChI=1S/C13H8BrN/c14-12-8-2-6-10-4-1-5-11(13(10)12)7-3-9-15/h1-8H/b7-3+
InChIKeyXJPYQGINYQXCJR-XVNBXDOJSA-N
XLogP4.14
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.12
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(8-bromonaphthalen-1-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-(8-bromonaphthalen-1-yl)prop-2-enenitrile (CID 170362843) is (E)-3-(8-bromonaphthalen-1-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(8-bromonaphthalen-1-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(8-bromonaphthalen-1-yl)prop-2-enenitrile is N#C/C=C/c1cccc2cccc(Br)c12.
What is the InChIKey of (E)-3-(8-bromonaphthalen-1-yl)prop-2-enenitrile?
The InChIKey is XJPYQGINYQXCJR-XVNBXDOJSA-N. The full InChI is InChI=1S/C13H8BrN/c14-12-8-2-6-10-4-1-5-11(13(10)12)7-3-9-15/h1-8H/b7-3+.
What are the key properties of (E)-3-(8-bromonaphthalen-1-yl)prop-2-enenitrile?
(E)-3-(8-bromonaphthalen-1-yl)prop-2-enenitrile has a molecular weight of 258.12 g/mol, XLogP of 4.14, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(8-bromonaphthalen-1-yl)prop-2-enenitrile is sourced from PubChem (CID 170362843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).