chloromethane;dimethyl-prop-2-enoyloxy-prop-1-enylazanium

C9H17ClNO2+ — CID 174636512

IUPACchloromethane;dimethyl-prop-2-enoyloxy-prop-1-enylazanium
SMILESC=CC(=O)O[N+](C)(C)C=CC.CCl
InChIInChI=1S/C8H14NO2.CH3Cl/c1-5-7-9(3,4)11-8(10)6-2;1-2/h5-7H,2H2,1,3-4H3;1H3/q+1;
InChIKeyNZOHKFWQNZWAOJ-UHFFFAOYSA-N
MW206.69 g/mol
LogP2.10
Rot. Bonds3

About chloromethane;dimethyl-prop-2-enoyloxy-prop-1-enylazanium

chloromethane;dimethyl-prop-2-enoyloxy-prop-1-enylazanium (PubChem CID 174636512) has the molecular formula C9H17ClNO2+ and a molecular weight of 206.69 g/mol. Its IUPAC name is chloromethane;dimethyl-prop-2-enoyloxy-prop-1-enylazanium.

Molecular Properties

Compound Namechloromethane;dimethyl-prop-2-enoyloxy-prop-1-enylazanium
PubChem CID174636512
Molecular FormulaC9H17ClNO2+
Molecular Weight206.69 g/mol
Exact Mass206.09
IUPAC Namechloromethane;dimethyl-prop-2-enoyloxy-prop-1-enylazanium
SMILESC=CC(=O)O[N+](C)(C)C=CC.CCl
InChIInChI=1S/C8H14NO2.CH3Cl/c1-5-7-9(3,4)11-8(10)6-2;1-2/h5-7H,2H2,1,3-4H3;1H3/q+1;
InChIKeyNZOHKFWQNZWAOJ-UHFFFAOYSA-N
XLogP2.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.69
LogP ≤ 52.10
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

trimethyl(prop-2-enoyloxy)azanium bromide
CID 163213351
dimethyl-propan-2-yl-prop-2-enoyloxyazanium
CID 88724521
[(Z)-1-chloroprop-1-enyl] prop-2-enoate
CID 88621042
methyl acetate;trimethyl(prop-2-enoyloxy)azanium
CID 174963465
trimethyl(2-prop-2-enoyloxyethenyl)azanium
CID 171617100
2-hydroxyethyl-methyl-prop-2-enoyloxy-propylazanium
CID 175241637
prop-1-ene;sulfanyl prop-2-enoate
CID 159134207
acetyl prop-2-enoate;ethene
CID 157340658
tert-butyl prop-2-enoate
CID 158231977
2,3,3-tri(prop-2-enoyloxy)butan-2-yl prop-2-enoate
CID 141152964
ethoxy-methyl-prop-2-enoyloxy-propylazanium chloride
CID 174456645
tert-butyl prop-2-enoate;methanol
CID 174833528

Frequently Asked Questions

What is the IUPAC name of chloromethane;dimethyl-prop-2-enoyloxy-prop-1-enylazanium?
The IUPAC name of chloromethane;dimethyl-prop-2-enoyloxy-prop-1-enylazanium (CID 174636512) is chloromethane;dimethyl-prop-2-enoyloxy-prop-1-enylazanium.
What is the SMILES notation for chloromethane;dimethyl-prop-2-enoyloxy-prop-1-enylazanium?
The canonical SMILES for chloromethane;dimethyl-prop-2-enoyloxy-prop-1-enylazanium is C=CC(=O)O[N+](C)(C)C=CC.CCl.
What is the InChIKey of chloromethane;dimethyl-prop-2-enoyloxy-prop-1-enylazanium?
The InChIKey is NZOHKFWQNZWAOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14NO2.CH3Cl/c1-5-7-9(3,4)11-8(10)6-2;1-2/h5-7H,2H2,1,3-4H3;1H3/q+1;.
What are the key properties of chloromethane;dimethyl-prop-2-enoyloxy-prop-1-enylazanium?
chloromethane;dimethyl-prop-2-enoyloxy-prop-1-enylazanium has a molecular weight of 206.69 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethane;dimethyl-prop-2-enoyloxy-prop-1-enylazanium is sourced from PubChem (CID 174636512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).