carbamic acid;2-[6-(chloromethyl)-2,3-dimethylphenyl]ethyl 2-methylprop-2-enoate

C17H25ClN2O6 — CID 161045182

IUPACcarbamic acid;2-[6-(chloromethyl)-2,3-dimethylphenyl]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCc1c(CCl)ccc(C)c1C.NC(=O)O.NC(=O)O
InChIInChI=1S/C15H19ClO2.2CH3NO2/c1-10(2)15(17)18-8-7-14-12(4)11(3)5-6-13(14)9-16;2*2-1(3)4/h5-6H,1,7-9H2,2-4H3;2*2H2,(H,3,4)
InChIKeyUBKIWGIXKDXPOG-UHFFFAOYSA-N
MW388.85 g/mol
LogP2.95
Rot. Bonds5

About carbamic acid;2-[6-(chloromethyl)-2,3-dimethylphenyl]ethyl 2-methylprop-2-enoate

carbamic acid;2-[6-(chloromethyl)-2,3-dimethylphenyl]ethyl 2-methylprop-2-enoate (PubChem CID 161045182) has the molecular formula C17H25ClN2O6 and a molecular weight of 388.85 g/mol. Its IUPAC name is carbamic acid;2-[6-(chloromethyl)-2,3-dimethylphenyl]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Namecarbamic acid;2-[6-(chloromethyl)-2,3-dimethylphenyl]ethyl 2-methylprop-2-enoate
PubChem CID161045182
Molecular FormulaC17H25ClN2O6
Molecular Weight388.85 g/mol
Exact Mass388.14
IUPAC Namecarbamic acid;2-[6-(chloromethyl)-2,3-dimethylphenyl]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCc1c(CCl)ccc(C)c1C.NC(=O)O.NC(=O)O
InChIInChI=1S/C15H19ClO2.2CH3NO2/c1-10(2)15(17)18-8-7-14-12(4)11(3)5-6-13(14)9-16;2*2-1(3)4/h5-6H,1,7-9H2,2-4H3;2*2H2,(H,3,4)
InChIKeyUBKIWGIXKDXPOG-UHFFFAOYSA-N
XLogP2.95
TPSA152.94 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.85
LogP ≤ 52.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

1-(chloromethyl)-3,4-dimethyl-2-[2-(2-methylprop-2-enoxy)ethyl]benzene
CID 66936644
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;toluene
CID 163489883
2-(2,3-dimethylphenoxy)ethyl 2-methylprop-2-enoate
CID 151897080
2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 7979
2-[2-[2-[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 18762112
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 139628547
ethyl 2-[3-(chloromethyl)-2,6-dimethylphenyl]acetate
CID 171019746
ethene;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 173009937
bis(2-methylprop-2-enoic acid);2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl 2-methylprop-2-enoate
CID 158009828
2-(4-hydroxy-3,5-dimethylphenyl)ethyl 2-methylprop-2-enoate
CID 67989846
azane;1-(chloromethyl)-3,4-dimethyl-2-octadecylbenzene;propyl 4-hydroxybenzoate
CID 70302421
1,2-bis(chloromethyl)-3,4-dimethylbenzene;phenol
CID 70291000

Frequently Asked Questions

What is the IUPAC name of carbamic acid;2-[6-(chloromethyl)-2,3-dimethylphenyl]ethyl 2-methylprop-2-enoate?
The IUPAC name of carbamic acid;2-[6-(chloromethyl)-2,3-dimethylphenyl]ethyl 2-methylprop-2-enoate (CID 161045182) is carbamic acid;2-[6-(chloromethyl)-2,3-dimethylphenyl]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for carbamic acid;2-[6-(chloromethyl)-2,3-dimethylphenyl]ethyl 2-methylprop-2-enoate?
The canonical SMILES for carbamic acid;2-[6-(chloromethyl)-2,3-dimethylphenyl]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCc1c(CCl)ccc(C)c1C.NC(=O)O.NC(=O)O.
What is the InChIKey of carbamic acid;2-[6-(chloromethyl)-2,3-dimethylphenyl]ethyl 2-methylprop-2-enoate?
The InChIKey is UBKIWGIXKDXPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClO2.2CH3NO2/c1-10(2)15(17)18-8-7-14-12(4)11(3)5-6-13(14)9-16;2*2-1(3)4/h5-6H,1,7-9H2,2-4H3;2*2H2,(H,3,4).
What are the key properties of carbamic acid;2-[6-(chloromethyl)-2,3-dimethylphenyl]ethyl 2-methylprop-2-enoate?
carbamic acid;2-[6-(chloromethyl)-2,3-dimethylphenyl]ethyl 2-methylprop-2-enoate has a molecular weight of 388.85 g/mol, XLogP of 2.95, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbamic acid;2-[6-(chloromethyl)-2,3-dimethylphenyl]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 161045182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).