carbamoyl-(3,3-dimethylbutyl)-methyl-prop-2-enoylazanium chloride

C11H21ClN2O2 — CID 172729930

IUPACcarbamoyl-(3,3-dimethylbutyl)-methyl-prop-2-enoylazanium chloride
SMILESC=CC(=O)[N+](C)(CCC(C)(C)C)C(N)=O.[Cl-]
InChIInChI=1S/C11H20N2O2.ClH/c1-6-9(14)13(5,10(12)15)8-7-11(2,3)4;/h6H,1,7-8H2,2-5H3,(H-,12,15);1H
InChIKeyHQRGELRFJNKYDC-UHFFFAOYSA-N
MW248.75 g/mol
LogP-1.34
Rot. Bonds3

About carbamoyl-(3,3-dimethylbutyl)-methyl-prop-2-enoylazanium chloride

carbamoyl-(3,3-dimethylbutyl)-methyl-prop-2-enoylazanium chloride (PubChem CID 172729930) has the molecular formula C11H21ClN2O2 and a molecular weight of 248.75 g/mol. Its IUPAC name is carbamoyl-(3,3-dimethylbutyl)-methyl-prop-2-enoylazanium chloride.

Molecular Properties

Compound Namecarbamoyl-(3,3-dimethylbutyl)-methyl-prop-2-enoylazanium chloride
PubChem CID172729930
Molecular FormulaC11H21ClN2O2
Molecular Weight248.75 g/mol
Exact Mass248.13
IUPAC Namecarbamoyl-(3,3-dimethylbutyl)-methyl-prop-2-enoylazanium chloride
SMILESC=CC(=O)[N+](C)(CCC(C)(C)C)C(N)=O.[Cl-]
InChIInChI=1S/C11H20N2O2.ClH/c1-6-9(14)13(5,10(12)15)8-7-11(2,3)4;/h6H,1,7-8H2,2-5H3,(H-,12,15);1H
InChIKeyHQRGELRFJNKYDC-UHFFFAOYSA-N
XLogP-1.34
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.75
LogP ≤ 5-1.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of carbamoyl-(3,3-dimethylbutyl)-methyl-prop-2-enoylazanium chloride?
The IUPAC name of carbamoyl-(3,3-dimethylbutyl)-methyl-prop-2-enoylazanium chloride (CID 172729930) is carbamoyl-(3,3-dimethylbutyl)-methyl-prop-2-enoylazanium chloride.
What is the SMILES notation for carbamoyl-(3,3-dimethylbutyl)-methyl-prop-2-enoylazanium chloride?
The canonical SMILES for carbamoyl-(3,3-dimethylbutyl)-methyl-prop-2-enoylazanium chloride is C=CC(=O)[N+](C)(CCC(C)(C)C)C(N)=O.[Cl-].
What is the InChIKey of carbamoyl-(3,3-dimethylbutyl)-methyl-prop-2-enoylazanium chloride?
The InChIKey is HQRGELRFJNKYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O2.ClH/c1-6-9(14)13(5,10(12)15)8-7-11(2,3)4;/h6H,1,7-8H2,2-5H3,(H-,12,15);1H.
What are the key properties of carbamoyl-(3,3-dimethylbutyl)-methyl-prop-2-enoylazanium chloride?
carbamoyl-(3,3-dimethylbutyl)-methyl-prop-2-enoylazanium chloride has a molecular weight of 248.75 g/mol, XLogP of -1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carbamoyl-(3,3-dimethylbutyl)-methyl-prop-2-enoylazanium chloride is sourced from PubChem (CID 172729930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).