pyridin-1-ium-1-yl (Z)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enoate

C19H12BrN2O3+ — CID 22300232

IUPACpyridin-1-ium-1-yl (Z)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enoate
SMILESN#C/C(=C/c1ccc(-c2ccc(Br)cc2)o1)C(=O)O[n+]1ccccc1
InChIInChI=1S/C19H12BrN2O3/c20-16-6-4-14(5-7-16)18-9-8-17(24-18)12-15(13-21)19(23)25-22-10-2-1-3-11-22/h1-12H/q+1/b15-12-
InChIKeyBZXPJDIDXZJWMC-QINSGFPZSA-N
MW396.22 g/mol
LogP3.56
Rot. Bonds4

About pyridin-1-ium-1-yl (Z)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enoate

pyridin-1-ium-1-yl (Z)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enoate (PubChem CID 22300232) has the molecular formula C19H12BrN2O3+ and a molecular weight of 396.22 g/mol. Its IUPAC name is pyridin-1-ium-1-yl (Z)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enoate.

Molecular Properties

Compound Namepyridin-1-ium-1-yl (Z)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enoate
PubChem CID22300232
Molecular FormulaC19H12BrN2O3+
Molecular Weight396.22 g/mol
Exact Mass395.00
IUPAC Namepyridin-1-ium-1-yl (Z)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enoate
SMILESN#C/C(=C/c1ccc(-c2ccc(Br)cc2)o1)C(=O)O[n+]1ccccc1
InChIInChI=1S/C19H12BrN2O3/c20-16-6-4-14(5-7-16)18-9-8-17(24-18)12-15(13-21)19(23)25-22-10-2-1-3-11-22/h1-12H/q+1/b15-12-
InChIKeyBZXPJDIDXZJWMC-QINSGFPZSA-N
XLogP3.56
TPSA67.11 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.22
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enamide
CID 2866324
butyl (E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enoate
CID 5292135
(E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N,N-diethylprop-2-enamide
CID 1050401
N-benzyl-3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enamide
CID 4736381
(E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enethioamide
CID 772459
(Z)-2-cyano-3-(5-phenylfuran-2-yl)prop-2-enoic acid
CID 787027
(Z)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide
CID 126393568
(Z)-N-benzyl-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-methylprop-2-enamide
CID 34307396
(Z)-2-cyano-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 726345
(Z)-N-(4-bromophenyl)-2-cyano-3-[5-(4-cyanophenyl)furan-2-yl]prop-2-enamide
CID 126028720
(E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 1352213
(Z)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 2188253

Frequently Asked Questions

What is the IUPAC name of pyridin-1-ium-1-yl (Z)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enoate?
The IUPAC name of pyridin-1-ium-1-yl (Z)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enoate (CID 22300232) is pyridin-1-ium-1-yl (Z)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enoate.
What is the SMILES notation for pyridin-1-ium-1-yl (Z)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enoate?
The canonical SMILES for pyridin-1-ium-1-yl (Z)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enoate is N#C/C(=C/c1ccc(-c2ccc(Br)cc2)o1)C(=O)O[n+]1ccccc1.
What is the InChIKey of pyridin-1-ium-1-yl (Z)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enoate?
The InChIKey is BZXPJDIDXZJWMC-QINSGFPZSA-N. The full InChI is InChI=1S/C19H12BrN2O3/c20-16-6-4-14(5-7-16)18-9-8-17(24-18)12-15(13-21)19(23)25-22-10-2-1-3-11-22/h1-12H/q+1/b15-12-.
What are the key properties of pyridin-1-ium-1-yl (Z)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enoate?
pyridin-1-ium-1-yl (Z)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enoate has a molecular weight of 396.22 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-1-ium-1-yl (Z)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enoate is sourced from PubChem (CID 22300232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).