(E)-2-bromo-3-[6-[(E)-2-cyanoethenyl]cyclohepta-1,3,5-trien-1-yl]prop-2-enenitrile

C13H9BrN2 — CID 11832553

IUPAC(E)-2-bromo-3-[6-[(E)-2-cyanoethenyl]cyclohepta-1,3,5-trien-1-yl]prop-2-enenitrile
SMILESN#C/C=C/C1=CC=CC=C(/C=C(/Br)C#N)C1
InChIInChI=1S/C13H9BrN2/c14-13(10-16)9-12-5-2-1-4-11(8-12)6-3-7-15/h1-6,9H,8H2/b6-3+,13-9+
InChIKeyMWUILZVBEIYDNR-QUFQWADUSA-N
MW273.13 g/mol
LogP3.68
Rot. Bonds2

About (E)-2-bromo-3-[6-[(E)-2-cyanoethenyl]cyclohepta-1,3,5-trien-1-yl]prop-2-enenitrile

(E)-2-bromo-3-[6-[(E)-2-cyanoethenyl]cyclohepta-1,3,5-trien-1-yl]prop-2-enenitrile (PubChem CID 11832553) has the molecular formula C13H9BrN2 and a molecular weight of 273.13 g/mol. Its IUPAC name is (E)-2-bromo-3-[6-[(E)-2-cyanoethenyl]cyclohepta-1,3,5-trien-1-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-bromo-3-[6-[(E)-2-cyanoethenyl]cyclohepta-1,3,5-trien-1-yl]prop-2-enenitrile
PubChem CID11832553
Molecular FormulaC13H9BrN2
Molecular Weight273.13 g/mol
Exact Mass271.99
IUPAC Name(E)-2-bromo-3-[6-[(E)-2-cyanoethenyl]cyclohepta-1,3,5-trien-1-yl]prop-2-enenitrile
SMILESN#C/C=C/C1=CC=CC=C(/C=C(/Br)C#N)C1
InChIInChI=1S/C13H9BrN2/c14-13(10-16)9-12-5-2-1-4-11(8-12)6-3-7-15/h1-6,9H,8H2/b6-3+,13-9+
InChIKeyMWUILZVBEIYDNR-QUFQWADUSA-N
XLogP3.68
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.13
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-2-bromo-3-[6-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclohepta-1,3,5-trien-1-yl]prop-2-enoate
CID 11303096
(E)-4-[6-[(E)-3-oxobut-1-enyl]cyclohepta-1,3,5-trien-1-yl]but-3-en-2-one
CID 10105174
(Z)-2-bromo-3-pyridin-4-ylprop-2-enenitrile
CID 13092350
2-bromobut-2-enedinitrile
CID 57048227
ethyl (E)-2-cyano-3-cyclopenta-1,3-dien-1-ylprop-2-enoate
CID 153334352
3-(5-chloropyrimidin-2-yl)prop-2-enenitrile
CID 169484343
(E)-3-(5-formylfuran-2-yl)prop-2-enenitrile
CID 131234572
(Z)-3-(4-ethylphenyl)prop-2-enenitrile
CID 56954563
3-(4-bromo-3,5-dimethylphenyl)prop-2-enenitrile
CID 169336389
3-(2,6-dibromo-4-fluorophenyl)prop-2-enenitrile
CID 169484391
3-[4-(hydroxymethyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 169483059
[4-(2-cyanoethenyl)phenyl]thiourea
CID 169483738

Frequently Asked Questions

What is the IUPAC name of (E)-2-bromo-3-[6-[(E)-2-cyanoethenyl]cyclohepta-1,3,5-trien-1-yl]prop-2-enenitrile?
The IUPAC name of (E)-2-bromo-3-[6-[(E)-2-cyanoethenyl]cyclohepta-1,3,5-trien-1-yl]prop-2-enenitrile (CID 11832553) is (E)-2-bromo-3-[6-[(E)-2-cyanoethenyl]cyclohepta-1,3,5-trien-1-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-bromo-3-[6-[(E)-2-cyanoethenyl]cyclohepta-1,3,5-trien-1-yl]prop-2-enenitrile?
The canonical SMILES for (E)-2-bromo-3-[6-[(E)-2-cyanoethenyl]cyclohepta-1,3,5-trien-1-yl]prop-2-enenitrile is N#C/C=C/C1=CC=CC=C(/C=C(/Br)C#N)C1.
What is the InChIKey of (E)-2-bromo-3-[6-[(E)-2-cyanoethenyl]cyclohepta-1,3,5-trien-1-yl]prop-2-enenitrile?
The InChIKey is MWUILZVBEIYDNR-QUFQWADUSA-N. The full InChI is InChI=1S/C13H9BrN2/c14-13(10-16)9-12-5-2-1-4-11(8-12)6-3-7-15/h1-6,9H,8H2/b6-3+,13-9+.
What are the key properties of (E)-2-bromo-3-[6-[(E)-2-cyanoethenyl]cyclohepta-1,3,5-trien-1-yl]prop-2-enenitrile?
(E)-2-bromo-3-[6-[(E)-2-cyanoethenyl]cyclohepta-1,3,5-trien-1-yl]prop-2-enenitrile has a molecular weight of 273.13 g/mol, XLogP of 3.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-bromo-3-[6-[(E)-2-cyanoethenyl]cyclohepta-1,3,5-trien-1-yl]prop-2-enenitrile is sourced from PubChem (CID 11832553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).