N-(3-chloro-4-methoxyphenyl)-3-methylbut-2-enamide

C12H14ClNO2 — CID 731858

IUPACN-(3-chloro-4-methoxyphenyl)-3-methylbut-2-enamide
SMILESCOc1ccc(NC(=O)C=C(C)C)cc1Cl
InChIInChI=1S/C12H14ClNO2/c1-8(2)6-12(15)14-9-4-5-11(16-3)10(13)7-9/h4-7H,1-3H3,(H,14,15)
InChIKeyIOWZEZBIDPWUQW-UHFFFAOYSA-N
MW239.70 g/mol
LogP3.25
Rot. Bonds3

About N-(3-chloro-4-methoxyphenyl)-3-methylbut-2-enamide

N-(3-chloro-4-methoxyphenyl)-3-methylbut-2-enamide (PubChem CID 731858) has the molecular formula C12H14ClNO2 and a molecular weight of 239.70 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-3-methylbut-2-enamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)-3-methylbut-2-enamide
PubChem CID731858
Molecular FormulaC12H14ClNO2
Molecular Weight239.70 g/mol
Exact Mass239.07
IUPAC NameN-(3-chloro-4-methoxyphenyl)-3-methylbut-2-enamide
SMILESCOc1ccc(NC(=O)C=C(C)C)cc1Cl
InChIInChI=1S/C12H14ClNO2/c1-8(2)6-12(15)14-9-4-5-11(16-3)10(13)7-9/h4-7H,1-3H3,(H,14,15)
InChIKeyIOWZEZBIDPWUQW-UHFFFAOYSA-N
XLogP3.25
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.70
LogP ≤ 53.25
H-Bond Donors ≤ 51
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 N-(3-chloro-4-methoxyphenyl)-3-methylbut-2-enamide?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)-3-methylbut-2-enamide (CID 731858) is N-(3-chloro-4-methoxyphenyl)-3-methylbut-2-enamide.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-3-methylbut-2-enamide?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-3-methylbut-2-enamide is COc1ccc(NC(=O)C=C(C)C)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-3-methylbut-2-enamide?
The InChIKey is IOWZEZBIDPWUQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO2/c1-8(2)6-12(15)14-9-4-5-11(16-3)10(13)7-9/h4-7H,1-3H3,(H,14,15).
What are the key properties of N-(3-chloro-4-methoxyphenyl)-3-methylbut-2-enamide?
N-(3-chloro-4-methoxyphenyl)-3-methylbut-2-enamide has a molecular weight of 239.70 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxyphenyl)-3-methylbut-2-enamide is sourced from PubChem (CID 731858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).