(E)-3-(5-bromo-2-prop-2-ynoxyphenyl)-2-cyano-N-cyclopropylprop-2-enamide

C16H13BrN2O2 — CID 8865813

IUPAC(E)-3-(5-bromo-2-prop-2-ynoxyphenyl)-2-cyano-N-cyclopropylprop-2-enamide
SMILESC#CCOc1ccc(Br)cc1/C=C(\C#N)C(=O)NC1CC1
InChIInChI=1S/C16H13BrN2O2/c1-2-7-21-15-6-3-13(17)9-11(15)8-12(10-18)16(20)19-14-4-5-14/h1,3,6,8-9,14H,4-5,7H2,(H,19,20)/b12-8+
InChIKeyVHLGPHUCGCIORP-XYOKQWHBSA-N
MW345.20 g/mol
LogP2.65
Rot. Bonds5

About (E)-3-(5-bromo-2-prop-2-ynoxyphenyl)-2-cyano-N-cyclopropylprop-2-enamide

(E)-3-(5-bromo-2-prop-2-ynoxyphenyl)-2-cyano-N-cyclopropylprop-2-enamide (PubChem CID 8865813) has the molecular formula C16H13BrN2O2 and a molecular weight of 345.20 g/mol. Its IUPAC name is (E)-3-(5-bromo-2-prop-2-ynoxyphenyl)-2-cyano-N-cyclopropylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromo-2-prop-2-ynoxyphenyl)-2-cyano-N-cyclopropylprop-2-enamide
PubChem CID8865813
Molecular FormulaC16H13BrN2O2
Molecular Weight345.20 g/mol
Exact Mass344.02
IUPAC Name(E)-3-(5-bromo-2-prop-2-ynoxyphenyl)-2-cyano-N-cyclopropylprop-2-enamide
SMILESC#CCOc1ccc(Br)cc1/C=C(\C#N)C(=O)NC1CC1
InChIInChI=1S/C16H13BrN2O2/c1-2-7-21-15-6-3-13(17)9-11(15)8-12(10-18)16(20)19-14-4-5-14/h1,3,6,8-9,14H,4-5,7H2,(H,19,20)/b12-8+
InChIKeyVHLGPHUCGCIORP-XYOKQWHBSA-N
XLogP2.65
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.20
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-cyclopentylprop-2-enamide
CID 17255348
(Z)-3-(5-bromo-2-prop-2-ynoxyphenyl)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide
CID 126384191
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
2-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]propanedinitrile
CID 8855100
(E)-3-(5-bromo-2-prop-2-ynoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 6158185
(E)-3-(4-bromo-2-fluorophenyl)-2-cyano-N-cyclohexylprop-2-enamide
CID 7967077
4-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-N-cyclopropylbutanamide
CID 119111453
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-cycloheptylprop-2-enamide
CID 19631650
2-[2-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 56809771
(E)-2-cyano-N-cyclohexyl-3-(2-propoxyphenyl)prop-2-enamide
CID 19206616
(E)-3-(5-bromo-2-ethoxyphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 126377573

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-2-prop-2-ynoxyphenyl)-2-cyano-N-cyclopropylprop-2-enamide?
The IUPAC name of (E)-3-(5-bromo-2-prop-2-ynoxyphenyl)-2-cyano-N-cyclopropylprop-2-enamide (CID 8865813) is (E)-3-(5-bromo-2-prop-2-ynoxyphenyl)-2-cyano-N-cyclopropylprop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromo-2-prop-2-ynoxyphenyl)-2-cyano-N-cyclopropylprop-2-enamide?
The canonical SMILES for (E)-3-(5-bromo-2-prop-2-ynoxyphenyl)-2-cyano-N-cyclopropylprop-2-enamide is C#CCOc1ccc(Br)cc1/C=C(\C#N)C(=O)NC1CC1.
What is the InChIKey of (E)-3-(5-bromo-2-prop-2-ynoxyphenyl)-2-cyano-N-cyclopropylprop-2-enamide?
The InChIKey is VHLGPHUCGCIORP-XYOKQWHBSA-N. The full InChI is InChI=1S/C16H13BrN2O2/c1-2-7-21-15-6-3-13(17)9-11(15)8-12(10-18)16(20)19-14-4-5-14/h1,3,6,8-9,14H,4-5,7H2,(H,19,20)/b12-8+.
What are the key properties of (E)-3-(5-bromo-2-prop-2-ynoxyphenyl)-2-cyano-N-cyclopropylprop-2-enamide?
(E)-3-(5-bromo-2-prop-2-ynoxyphenyl)-2-cyano-N-cyclopropylprop-2-enamide has a molecular weight of 345.20 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromo-2-prop-2-ynoxyphenyl)-2-cyano-N-cyclopropylprop-2-enamide is sourced from PubChem (CID 8865813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).