potassium 3-(3-bromophenyl)-3-cyanoprop-2-enoate

C10H5BrKNO2 — CID 67046107

IUPACpotassium 3-(3-bromophenyl)-3-cyanoprop-2-enoate
SMILESN#CC(=CC(=O)[O-])c1cccc(Br)c1.[K+]
InChIInChI=1S/C10H6BrNO2.K/c11-9-3-1-2-7(4-9)8(6-12)5-10(13)14;/h1-5H,(H,13,14);/q;+1/p-1
InChIKeyDGARUSRVVLKVNC-UHFFFAOYSA-M
MW290.16 g/mol
LogP-1.89
Rot. Bonds2

About potassium 3-(3-bromophenyl)-3-cyanoprop-2-enoate

potassium 3-(3-bromophenyl)-3-cyanoprop-2-enoate (PubChem CID 67046107) has the molecular formula C10H5BrKNO2 and a molecular weight of 290.16 g/mol. Its IUPAC name is potassium 3-(3-bromophenyl)-3-cyanoprop-2-enoate.

Molecular Properties

Compound Namepotassium 3-(3-bromophenyl)-3-cyanoprop-2-enoate
PubChem CID67046107
Molecular FormulaC10H5BrKNO2
Molecular Weight290.16 g/mol
Exact Mass288.91
IUPAC Namepotassium 3-(3-bromophenyl)-3-cyanoprop-2-enoate
SMILESN#CC(=CC(=O)[O-])c1cccc(Br)c1.[K+]
InChIInChI=1S/C10H6BrNO2.K/c11-9-3-1-2-7(4-9)8(6-12)5-10(13)14;/h1-5H,(H,13,14);/q;+1/p-1
InChIKeyDGARUSRVVLKVNC-UHFFFAOYSA-M
XLogP-1.89
TPSA63.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.16
LogP ≤ 5-1.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_E(1)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

potassium 3-cyano-3-(3-fluorophenyl)prop-2-enoate
CID 67045992
4-[2-[(E)-2-(3-bromophenyl)-2-cyanoethenyl]pyrrol-1-yl]benzoate
CID 7349233
potassium (Z)-3-cyano-3-(4-fluorophenyl)prop-2-enoate
CID 22894087
(Z)-3-(3-bromophenyl)-N-cyano-N-methylbut-2-enamide
CID 57452364
potassium (Z)-3-cyano-3-(2,5-difluorophenyl)prop-2-enoate
CID 53488056
3-bromo-N-(3-cyanophenyl)-N-methylbenzamide
CID 47407969
3-bromo-N-sulfanylidenebenzamide
CID 58039708
2-(3-bromophenyl)-3-(4-piperidin-1-ylphenyl)prop-2-enenitrile
CID 2915679
[3-(3-bromophenoxy)phenyl]-(3-bromophenyl)methanone
CID 22494542
methyl 3-cyano-3-(3-ethoxyphenyl)prop-2-enoate
CID 139578176
3-bromobenzoic acid;ethane
CID 143530590
benzene-1,3-dicarboxylate;lead(2+)
CID 56842371

Frequently Asked Questions

What is the IUPAC name of potassium 3-(3-bromophenyl)-3-cyanoprop-2-enoate?
The IUPAC name of potassium 3-(3-bromophenyl)-3-cyanoprop-2-enoate (CID 67046107) is potassium 3-(3-bromophenyl)-3-cyanoprop-2-enoate.
What is the SMILES notation for potassium 3-(3-bromophenyl)-3-cyanoprop-2-enoate?
The canonical SMILES for potassium 3-(3-bromophenyl)-3-cyanoprop-2-enoate is N#CC(=CC(=O)[O-])c1cccc(Br)c1.[K+].
What is the InChIKey of potassium 3-(3-bromophenyl)-3-cyanoprop-2-enoate?
The InChIKey is DGARUSRVVLKVNC-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H6BrNO2.K/c11-9-3-1-2-7(4-9)8(6-12)5-10(13)14;/h1-5H,(H,13,14);/q;+1/p-1.
What are the key properties of potassium 3-(3-bromophenyl)-3-cyanoprop-2-enoate?
potassium 3-(3-bromophenyl)-3-cyanoprop-2-enoate has a molecular weight of 290.16 g/mol, XLogP of -1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 3-(3-bromophenyl)-3-cyanoprop-2-enoate is sourced from PubChem (CID 67046107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).