chlorobenzene;(E)-3-(3-hydroxy-4-methylphenyl)prop-2-enamide

C16H16ClNO2 — CID 143982422

IUPACchlorobenzene;(E)-3-(3-hydroxy-4-methylphenyl)prop-2-enamide
SMILESCc1ccc(/C=C/C(N)=O)cc1O.Clc1ccccc1
InChIInChI=1S/C10H11NO2.C6H5Cl/c1-7-2-3-8(6-9(7)12)4-5-10(11)13;7-6-4-2-1-3-5-6/h2-6,12H,1H3,(H2,11,13);1-5H/b5-4+;
InChIKeySEHDZYPACDAEEL-FXRZFVDSSA-N
MW289.76 g/mol
LogP3.54
Rot. Bonds2

About chlorobenzene;(E)-3-(3-hydroxy-4-methylphenyl)prop-2-enamide

chlorobenzene;(E)-3-(3-hydroxy-4-methylphenyl)prop-2-enamide (PubChem CID 143982422) has the molecular formula C16H16ClNO2 and a molecular weight of 289.76 g/mol. Its IUPAC name is chlorobenzene;(E)-3-(3-hydroxy-4-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Namechlorobenzene;(E)-3-(3-hydroxy-4-methylphenyl)prop-2-enamide
PubChem CID143982422
Molecular FormulaC16H16ClNO2
Molecular Weight289.76 g/mol
Exact Mass289.09
IUPAC Namechlorobenzene;(E)-3-(3-hydroxy-4-methylphenyl)prop-2-enamide
SMILESCc1ccc(/C=C/C(N)=O)cc1O.Clc1ccccc1
InChIInChI=1S/C10H11NO2.C6H5Cl/c1-7-2-3-8(6-9(7)12)4-5-10(11)13;7-6-4-2-1-3-5-6/h2-6,12H,1H3,(H2,11,13);1-5H/b5-4+;
InChIKeySEHDZYPACDAEEL-FXRZFVDSSA-N
XLogP3.54
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.76
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of chlorobenzene;(E)-3-(3-hydroxy-4-methylphenyl)prop-2-enamide?
The IUPAC name of chlorobenzene;(E)-3-(3-hydroxy-4-methylphenyl)prop-2-enamide (CID 143982422) is chlorobenzene;(E)-3-(3-hydroxy-4-methylphenyl)prop-2-enamide.
What is the SMILES notation for chlorobenzene;(E)-3-(3-hydroxy-4-methylphenyl)prop-2-enamide?
The canonical SMILES for chlorobenzene;(E)-3-(3-hydroxy-4-methylphenyl)prop-2-enamide is Cc1ccc(/C=C/C(N)=O)cc1O.Clc1ccccc1.
What is the InChIKey of chlorobenzene;(E)-3-(3-hydroxy-4-methylphenyl)prop-2-enamide?
The InChIKey is SEHDZYPACDAEEL-FXRZFVDSSA-N. The full InChI is InChI=1S/C10H11NO2.C6H5Cl/c1-7-2-3-8(6-9(7)12)4-5-10(11)13;7-6-4-2-1-3-5-6/h2-6,12H,1H3,(H2,11,13);1-5H/b5-4+;.
What are the key properties of chlorobenzene;(E)-3-(3-hydroxy-4-methylphenyl)prop-2-enamide?
chlorobenzene;(E)-3-(3-hydroxy-4-methylphenyl)prop-2-enamide has a molecular weight of 289.76 g/mol, XLogP of 3.54, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chlorobenzene;(E)-3-(3-hydroxy-4-methylphenyl)prop-2-enamide is sourced from PubChem (CID 143982422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).