N-[(3-bromocyclobutyl)methyl]-2-methylprop-2-enamide

C9H14BrNO — CID 165438892

IUPACN-[(3-bromocyclobutyl)methyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)NCC1CC(Br)C1
InChIInChI=1S/C9H14BrNO/c1-6(2)9(12)11-5-7-3-8(10)4-7/h7-8H,1,3-5H2,2H3,(H,11,12)
InChIKeyYUEFGKDFMDBYHA-UHFFFAOYSA-N
MW232.12 g/mol
LogP1.85
Rot. Bonds3

About N-[(3-bromocyclobutyl)methyl]-2-methylprop-2-enamide

N-[(3-bromocyclobutyl)methyl]-2-methylprop-2-enamide (PubChem CID 165438892) has the molecular formula C9H14BrNO and a molecular weight of 232.12 g/mol. Its IUPAC name is N-[(3-bromocyclobutyl)methyl]-2-methylprop-2-enamide.

Molecular Properties

Compound NameN-[(3-bromocyclobutyl)methyl]-2-methylprop-2-enamide
PubChem CID165438892
Molecular FormulaC9H14BrNO
Molecular Weight232.12 g/mol
Exact Mass231.03
IUPAC NameN-[(3-bromocyclobutyl)methyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)NCC1CC(Br)C1
InChIInChI=1S/C9H14BrNO/c1-6(2)9(12)11-5-7-3-8(10)4-7/h7-8H,1,3-5H2,2H3,(H,11,12)
InChIKeyYUEFGKDFMDBYHA-UHFFFAOYSA-N
XLogP1.85
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.12
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

N-(aziridin-2-ylmethyl)-2-methylprop-2-enamide
CID 22238530
2-methyl-N-[[6-[(2-methylprop-2-enoylamino)methyl]-2-oxo-1,3-diazinan-4-yl]methyl]prop-2-enamide
CID 19767330
N-[(3-bromocyclobutyl)methyl]cyclobutanecarboxamide
CID 165454239
N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-2-methylprop-2-enamide
CID 108922290
N-(2-cyclohexylethyl)-2-methylprop-2-enamide
CID 23044860
2-methyl-N-prop-2-enylprop-2-enamide;hydrochloride
CID 173399852
2-methyl-N-propylprop-2-enamide;hydrobromide
CID 172725706
2-methyl-N-propylprop-2-enamide;hydrochloride
CID 87485783
N-[(3-bromocyclopentyl)methyl]-4-methylpentanamide
CID 106128914
2-chloro-N-[(1,5-dimethylpyrrolidin-3-yl)methyl]prop-2-enamide
CID 130943724
N-[[hydroxy(dimethyl)silyl]methyl]-2-methylprop-2-enamide
CID 162481103
ethane;2-methyl-N-[2-(methylamino)ethyl]prop-2-enamide
CID 145071357

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromocyclobutyl)methyl]-2-methylprop-2-enamide?
The IUPAC name of N-[(3-bromocyclobutyl)methyl]-2-methylprop-2-enamide (CID 165438892) is N-[(3-bromocyclobutyl)methyl]-2-methylprop-2-enamide.
What is the SMILES notation for N-[(3-bromocyclobutyl)methyl]-2-methylprop-2-enamide?
The canonical SMILES for N-[(3-bromocyclobutyl)methyl]-2-methylprop-2-enamide is C=C(C)C(=O)NCC1CC(Br)C1.
What is the InChIKey of N-[(3-bromocyclobutyl)methyl]-2-methylprop-2-enamide?
The InChIKey is YUEFGKDFMDBYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrNO/c1-6(2)9(12)11-5-7-3-8(10)4-7/h7-8H,1,3-5H2,2H3,(H,11,12).
What are the key properties of N-[(3-bromocyclobutyl)methyl]-2-methylprop-2-enamide?
N-[(3-bromocyclobutyl)methyl]-2-methylprop-2-enamide has a molecular weight of 232.12 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromocyclobutyl)methyl]-2-methylprop-2-enamide is sourced from PubChem (CID 165438892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).