chlorobenzene;ethyl 2-methylprop-2-enoate;hydrate

C12H17ClO3 — CID 158184145

IUPACchlorobenzene;ethyl 2-methylprop-2-enoate;hydrate
SMILESC=C(C)C(=O)OCC.Clc1ccccc1.O
InChIInChI=1S/C6H5Cl.C6H10O2.H2O/c7-6-4-2-1-3-5-6;1-4-8-6(7)5(2)3;/h1-5H;2,4H2,1,3H3;1H2
InChIKeyAXEMORNAIKQCIR-UHFFFAOYSA-N
MW244.72 g/mol
LogP2.64
Rot. Bonds2

About chlorobenzene;ethyl 2-methylprop-2-enoate;hydrate

chlorobenzene;ethyl 2-methylprop-2-enoate;hydrate (PubChem CID 158184145) has the molecular formula C12H17ClO3 and a molecular weight of 244.72 g/mol. Its IUPAC name is chlorobenzene;ethyl 2-methylprop-2-enoate;hydrate.

Molecular Properties

Compound Namechlorobenzene;ethyl 2-methylprop-2-enoate;hydrate
PubChem CID158184145
Molecular FormulaC12H17ClO3
Molecular Weight244.72 g/mol
Exact Mass244.09
IUPAC Namechlorobenzene;ethyl 2-methylprop-2-enoate;hydrate
SMILESC=C(C)C(=O)OCC.Clc1ccccc1.O
InChIInChI=1S/C6H5Cl.C6H10O2.H2O/c7-6-4-2-1-3-5-6;1-4-8-6(7)5(2)3;/h1-5H;2,4H2,1,3H3;1H2
InChIKeyAXEMORNAIKQCIR-UHFFFAOYSA-N
XLogP2.64
TPSA57.80 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.72
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

chlorobenzene;diethyl 2-methylidenepropanedioate
CID 174760739
ethyl 2-methylprop-2-enoate;phthalic acid
CID 66831473
ethoxybenzene;ethyl 2-methylprop-2-enoate
CID 175299667
anthracene;ethyl 2-methylprop-2-enoate
CID 126715245
ethyl 2-methylprop-2-enoate
CID 130475774
ethyl 2-methylprop-2-enoate;phosphane
CID 159151613
ethane;bis(ethyl 2-methylprop-2-enoate)
CID 146295289
ethyl 2-methylprop-2-enoate;methane
CID 159235789
sodium ethyl 2-methylprop-2-enoate
CID 23346885
N,N-dimethyl-1-phenylmethanamine;ethyl 2-methylprop-2-enoate;hydrochloride
CID 173067916
chlorobenzene;ethyl 2-hydroxyacetate
CID 174326812
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;toluene
CID 163489883

Frequently Asked Questions

What is the IUPAC name of chlorobenzene;ethyl 2-methylprop-2-enoate;hydrate?
The IUPAC name of chlorobenzene;ethyl 2-methylprop-2-enoate;hydrate (CID 158184145) is chlorobenzene;ethyl 2-methylprop-2-enoate;hydrate.
What is the SMILES notation for chlorobenzene;ethyl 2-methylprop-2-enoate;hydrate?
The canonical SMILES for chlorobenzene;ethyl 2-methylprop-2-enoate;hydrate is C=C(C)C(=O)OCC.Clc1ccccc1.O.
What is the InChIKey of chlorobenzene;ethyl 2-methylprop-2-enoate;hydrate?
The InChIKey is AXEMORNAIKQCIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5Cl.C6H10O2.H2O/c7-6-4-2-1-3-5-6;1-4-8-6(7)5(2)3;/h1-5H;2,4H2,1,3H3;1H2.
What are the key properties of chlorobenzene;ethyl 2-methylprop-2-enoate;hydrate?
chlorobenzene;ethyl 2-methylprop-2-enoate;hydrate has a molecular weight of 244.72 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chlorobenzene;ethyl 2-methylprop-2-enoate;hydrate is sourced from PubChem (CID 158184145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).