(Z)-3-(5-bromo-2-prop-2-ynoxyphenyl)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide

C19H16BrN3O2 — CID 126384191

IUPAC(Z)-3-(5-bromo-2-prop-2-ynoxyphenyl)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide
SMILESC#CCOc1ccc(Br)cc1/C=C(/C#N)C(=O)Nn1c(C)ccc1C
InChIInChI=1S/C19H16BrN3O2/c1-4-9-25-18-8-7-17(20)11-15(18)10-16(12-21)19(24)22-23-13(2)5-6-14(23)3/h1,5-8,10-11H,9H2,2-3H3,(H,22,24)/b16-10-
InChIKeyYLJVHYVEJZYKMI-YBEGLDIGSA-N
MW398.26 g/mol
LogP3.56
Rot. Bonds5

About (Z)-3-(5-bromo-2-prop-2-ynoxyphenyl)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide

(Z)-3-(5-bromo-2-prop-2-ynoxyphenyl)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide (PubChem CID 126384191) has the molecular formula C19H16BrN3O2 and a molecular weight of 398.26 g/mol. Its IUPAC name is (Z)-3-(5-bromo-2-prop-2-ynoxyphenyl)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(5-bromo-2-prop-2-ynoxyphenyl)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide
PubChem CID126384191
Molecular FormulaC19H16BrN3O2
Molecular Weight398.26 g/mol
Exact Mass397.04
IUPAC Name(Z)-3-(5-bromo-2-prop-2-ynoxyphenyl)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide
SMILESC#CCOc1ccc(Br)cc1/C=C(/C#N)C(=O)Nn1c(C)ccc1C
InChIInChI=1S/C19H16BrN3O2/c1-4-9-25-18-8-7-17(20)11-15(18)10-16(12-21)19(24)22-23-13(2)5-6-14(23)3/h1,5-8,10-11H,9H2,2-3H3,(H,22,24)/b16-10-
InChIKeyYLJVHYVEJZYKMI-YBEGLDIGSA-N
XLogP3.56
TPSA67.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.26
LogP ≤ 53.56
H-Bond Donors ≤ 51
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(5-bromo-2-prop-2-ynoxyphenyl)-2-cyano-N-cyclopropylprop-2-enamide
CID 8865813
propan-2-yl (E)-3-(5-bromo-2-prop-2-ynoxyphenyl)-2-cyanoprop-2-enoate
CID 9447272
(E)-3-(5-bromo-2-prop-2-ynoxyphenyl)-2-cyano-N-(2-phenylethyl)prop-2-enamide
CID 8862977
(Z)-3-[2-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide
CID 126382364
2-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]propanedinitrile
CID 8855100
(Z)-2-cyano-3-(3,5-dibromo-2-phenylmethoxyphenyl)-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide
CID 126379521
(E)-3-(5-bromo-2-prop-2-ynoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 6158185
(Z)-2-cyano-3-(2,4-diethoxyphenyl)-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide
CID 126381571
3-[5-bromo-2-[2-(4-methylphenoxy)ethoxy]phenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 3312481
(E)-3-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(2-methylphenyl)prop-2-enamide
CID 124541092
(Z)-2-cyano-3-(3,4-diethoxyphenyl)-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide
CID 126390939
(Z)-3-(5-bromo-2-ethoxyphenyl)-2-cyano-N-(2-iodophenyl)prop-2-enamide
CID 2372084

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(5-bromo-2-prop-2-ynoxyphenyl)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide?
The IUPAC name of (Z)-3-(5-bromo-2-prop-2-ynoxyphenyl)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide (CID 126384191) is (Z)-3-(5-bromo-2-prop-2-ynoxyphenyl)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(5-bromo-2-prop-2-ynoxyphenyl)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide?
The canonical SMILES for (Z)-3-(5-bromo-2-prop-2-ynoxyphenyl)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide is C#CCOc1ccc(Br)cc1/C=C(/C#N)C(=O)Nn1c(C)ccc1C.
What is the InChIKey of (Z)-3-(5-bromo-2-prop-2-ynoxyphenyl)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide?
The InChIKey is YLJVHYVEJZYKMI-YBEGLDIGSA-N. The full InChI is InChI=1S/C19H16BrN3O2/c1-4-9-25-18-8-7-17(20)11-15(18)10-16(12-21)19(24)22-23-13(2)5-6-14(23)3/h1,5-8,10-11H,9H2,2-3H3,(H,22,24)/b16-10-.
What are the key properties of (Z)-3-(5-bromo-2-prop-2-ynoxyphenyl)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide?
(Z)-3-(5-bromo-2-prop-2-ynoxyphenyl)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide has a molecular weight of 398.26 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(5-bromo-2-prop-2-ynoxyphenyl)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide is sourced from PubChem (CID 126384191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).