3-(1,3-benzoxazol-2-yl)-N-(2-bromoprop-2-enyl)prop-2-enamide

C13H11BrN2O2 — CID 91942685

IUPAC3-(1,3-benzoxazol-2-yl)-N-(2-bromoprop-2-enyl)prop-2-enamide
SMILESC=C(Br)CNC(=O)C=Cc1nc2ccccc2o1
InChIInChI=1S/C13H11BrN2O2/c1-9(14)8-15-12(17)6-7-13-16-10-4-2-3-5-11(10)18-13/h2-7H,1,8H2,(H,15,17)
InChIKeyMYFFFNGKWZSJBG-UHFFFAOYSA-N
MW307.15 g/mol
LogP2.87
Rot. Bonds4

About 3-(1,3-benzoxazol-2-yl)-N-(2-bromoprop-2-enyl)prop-2-enamide

3-(1,3-benzoxazol-2-yl)-N-(2-bromoprop-2-enyl)prop-2-enamide (PubChem CID 91942685) has the molecular formula C13H11BrN2O2 and a molecular weight of 307.15 g/mol. Its IUPAC name is 3-(1,3-benzoxazol-2-yl)-N-(2-bromoprop-2-enyl)prop-2-enamide.

Molecular Properties

Compound Name3-(1,3-benzoxazol-2-yl)-N-(2-bromoprop-2-enyl)prop-2-enamide
PubChem CID91942685
Molecular FormulaC13H11BrN2O2
Molecular Weight307.15 g/mol
Exact Mass306.00
IUPAC Name3-(1,3-benzoxazol-2-yl)-N-(2-bromoprop-2-enyl)prop-2-enamide
SMILESC=C(Br)CNC(=O)C=Cc1nc2ccccc2o1
InChIInChI=1S/C13H11BrN2O2/c1-9(14)8-15-12(17)6-7-13-16-10-4-2-3-5-11(10)18-13/h2-7H,1,8H2,(H,15,17)
InChIKeyMYFFFNGKWZSJBG-UHFFFAOYSA-N
XLogP2.87
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.15
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-amino-2-oxoethyl)-3-(1,3-benzoxazol-2-yl)prop-2-enamide
CID 76873687
3-(1,3-benzoxazol-2-yl)-N-(3-hydroxy-2-methylpropyl)prop-2-enamide
CID 77055782
3-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]-2-methylpropanoic acid
CID 76953448
3-(1,3-benzoxazol-2-yl)-N-(2-hydroxy-2-methylbutyl)prop-2-enamide
CID 77056591
(Z)-3-(1,3-benzoxazol-2-yl)-N-[2-(methanesulfonamido)ethyl]prop-2-enamide
CID 94653719
3-[[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]amino]butanoic acid
CID 43360838
(E)-3-(1,3-benzoxazol-2-yl)-N-pyridin-4-ylprop-2-enamide
CID 39471728
(E)-3-(1,3-benzoxazol-2-yl)-N-phenylmethoxyprop-2-enamide
CID 32578190
3-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]-3-methylbutanoic acid
CID 77058394
(Z)-3-(1,3-benzoxazol-2-yl)-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]prop-2-enamide
CID 97462691
(E)-3-(1,3-benzoxazol-2-yl)-N'-(4,6-dimethylpyrimidin-2-yl)prop-2-enehydrazide
CID 75362302
(E)-3-(1,3-benzoxazol-2-yl)-N-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethyl]prop-2-enamide
CID 95738709

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzoxazol-2-yl)-N-(2-bromoprop-2-enyl)prop-2-enamide?
The IUPAC name of 3-(1,3-benzoxazol-2-yl)-N-(2-bromoprop-2-enyl)prop-2-enamide (CID 91942685) is 3-(1,3-benzoxazol-2-yl)-N-(2-bromoprop-2-enyl)prop-2-enamide.
What is the SMILES notation for 3-(1,3-benzoxazol-2-yl)-N-(2-bromoprop-2-enyl)prop-2-enamide?
The canonical SMILES for 3-(1,3-benzoxazol-2-yl)-N-(2-bromoprop-2-enyl)prop-2-enamide is C=C(Br)CNC(=O)C=Cc1nc2ccccc2o1.
What is the InChIKey of 3-(1,3-benzoxazol-2-yl)-N-(2-bromoprop-2-enyl)prop-2-enamide?
The InChIKey is MYFFFNGKWZSJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O2/c1-9(14)8-15-12(17)6-7-13-16-10-4-2-3-5-11(10)18-13/h2-7H,1,8H2,(H,15,17).
What are the key properties of 3-(1,3-benzoxazol-2-yl)-N-(2-bromoprop-2-enyl)prop-2-enamide?
3-(1,3-benzoxazol-2-yl)-N-(2-bromoprop-2-enyl)prop-2-enamide has a molecular weight of 307.15 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzoxazol-2-yl)-N-(2-bromoprop-2-enyl)prop-2-enamide is sourced from PubChem (CID 91942685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).