(E)-4-bromo-N-[(2R)-1-cyanopropan-2-yl]-N-ethylbut-2-enamide

C10H15BrN2O — CID 154627795

IUPAC(E)-4-bromo-N-[(2R)-1-cyanopropan-2-yl]-N-ethylbut-2-enamide
SMILESCCN(C(=O)/C=C/CBr)[C@H](C)CC#N
InChIInChI=1S/C10H15BrN2O/c1-3-13(9(2)6-8-12)10(14)5-4-7-11/h4-5,9H,3,6-7H2,1-2H3/b5-4+/t9-/m1/s1
InChIKeyOUWNFPVDIJHOTI-XNPJLODASA-N
MW259.15 g/mol
LogP2.09
Rot. Bonds5

About (E)-4-bromo-N-[(2R)-1-cyanopropan-2-yl]-N-ethylbut-2-enamide

(E)-4-bromo-N-[(2R)-1-cyanopropan-2-yl]-N-ethylbut-2-enamide (PubChem CID 154627795) has the molecular formula C10H15BrN2O and a molecular weight of 259.15 g/mol. Its IUPAC name is (E)-4-bromo-N-[(2R)-1-cyanopropan-2-yl]-N-ethylbut-2-enamide.

Molecular Properties

Compound Name(E)-4-bromo-N-[(2R)-1-cyanopropan-2-yl]-N-ethylbut-2-enamide
PubChem CID154627795
Molecular FormulaC10H15BrN2O
Molecular Weight259.15 g/mol
Exact Mass258.04
IUPAC Name(E)-4-bromo-N-[(2R)-1-cyanopropan-2-yl]-N-ethylbut-2-enamide
SMILESCCN(C(=O)/C=C/CBr)[C@H](C)CC#N
InChIInChI=1S/C10H15BrN2O/c1-3-13(9(2)6-8-12)10(14)5-4-7-11/h4-5,9H,3,6-7H2,1-2H3/b5-4+/t9-/m1/s1
InChIKeyOUWNFPVDIJHOTI-XNPJLODASA-N
XLogP2.09
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.15
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[(2R)-1-cyanopropan-2-yl]-N-ethyl-4-(3-fluoroazetidin-1-yl)but-2-enamide
CID 154627713
(E)-N-ethyl-4-hydroxy-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide
CID 154627808
(E)-4-bromo-N-methyl-N-(2-oxoethyl)but-2-enamide
CID 170592880
(E)-6-bromo-2-methylhex-4-en-3-one;ethane
CID 168909812
methyl 3-[1-cyanopropan-2-yl(methyl)amino]prop-2-enoate
CID 79897229
2-bromo-N-(1-cyanopropan-2-yl)-N-methylbutanamide
CID 63224173
(E)-N-(1-cyanopropan-2-yl)-3-(3,5-dimethoxyphenyl)-N-methylprop-2-enamide
CID 56825639
3-[methyl(2-oxobutyl)amino]butanenitrile
CID 63223260
2-chloro-N-(1-cyanopropan-2-yl)-N-methylpropanamide
CID 63224261
3-[ethyl(hexa-2,4-dienoyl)amino]butanoic acid
CID 76950051
N-(1-cyanopropan-2-yl)-2-hydroxy-N,2-dimethylpropanamide
CID 103429996
(E)-4-bromobut-2-enamide;ethane
CID 145199796

Frequently Asked Questions

What is the IUPAC name of (E)-4-bromo-N-[(2R)-1-cyanopropan-2-yl]-N-ethylbut-2-enamide?
The IUPAC name of (E)-4-bromo-N-[(2R)-1-cyanopropan-2-yl]-N-ethylbut-2-enamide (CID 154627795) is (E)-4-bromo-N-[(2R)-1-cyanopropan-2-yl]-N-ethylbut-2-enamide.
What is the SMILES notation for (E)-4-bromo-N-[(2R)-1-cyanopropan-2-yl]-N-ethylbut-2-enamide?
The canonical SMILES for (E)-4-bromo-N-[(2R)-1-cyanopropan-2-yl]-N-ethylbut-2-enamide is CCN(C(=O)/C=C/CBr)[C@H](C)CC#N.
What is the InChIKey of (E)-4-bromo-N-[(2R)-1-cyanopropan-2-yl]-N-ethylbut-2-enamide?
The InChIKey is OUWNFPVDIJHOTI-XNPJLODASA-N. The full InChI is InChI=1S/C10H15BrN2O/c1-3-13(9(2)6-8-12)10(14)5-4-7-11/h4-5,9H,3,6-7H2,1-2H3/b5-4+/t9-/m1/s1.
What are the key properties of (E)-4-bromo-N-[(2R)-1-cyanopropan-2-yl]-N-ethylbut-2-enamide?
(E)-4-bromo-N-[(2R)-1-cyanopropan-2-yl]-N-ethylbut-2-enamide has a molecular weight of 259.15 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-bromo-N-[(2R)-1-cyanopropan-2-yl]-N-ethylbut-2-enamide is sourced from PubChem (CID 154627795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).