N-(5-chloro-2-methylphenyl)-3-methylbut-2-enamide

C12H14ClNO — CID 731838

IUPACN-(5-chloro-2-methylphenyl)-3-methylbut-2-enamide
SMILESCC(C)=CC(=O)Nc1cc(Cl)ccc1C
InChIInChI=1S/C12H14ClNO/c1-8(2)6-12(15)14-11-7-10(13)5-4-9(11)3/h4-7H,1-3H3,(H,14,15)
InChIKeyJBSNRMYAXLQMTJ-UHFFFAOYSA-N
MW223.70 g/mol
LogP3.55
Rot. Bonds2

About N-(5-chloro-2-methylphenyl)-3-methylbut-2-enamide

N-(5-chloro-2-methylphenyl)-3-methylbut-2-enamide (PubChem CID 731838) has the molecular formula C12H14ClNO and a molecular weight of 223.70 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)-3-methylbut-2-enamide.

Molecular Properties

Compound NameN-(5-chloro-2-methylphenyl)-3-methylbut-2-enamide
PubChem CID731838
Molecular FormulaC12H14ClNO
Molecular Weight223.70 g/mol
Exact Mass223.08
IUPAC NameN-(5-chloro-2-methylphenyl)-3-methylbut-2-enamide
SMILESCC(C)=CC(=O)Nc1cc(Cl)ccc1C
InChIInChI=1S/C12H14ClNO/c1-8(2)6-12(15)14-11-7-10(13)5-4-9(11)3/h4-7H,1-3H3,(H,14,15)
InChIKeyJBSNRMYAXLQMTJ-UHFFFAOYSA-N
XLogP3.55
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.70
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-(5-chloro-2-methylphenyl)-3-methylbut-2-enamide?
The IUPAC name of N-(5-chloro-2-methylphenyl)-3-methylbut-2-enamide (CID 731838) is N-(5-chloro-2-methylphenyl)-3-methylbut-2-enamide.
What is the SMILES notation for N-(5-chloro-2-methylphenyl)-3-methylbut-2-enamide?
The canonical SMILES for N-(5-chloro-2-methylphenyl)-3-methylbut-2-enamide is CC(C)=CC(=O)Nc1cc(Cl)ccc1C.
What is the InChIKey of N-(5-chloro-2-methylphenyl)-3-methylbut-2-enamide?
The InChIKey is JBSNRMYAXLQMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO/c1-8(2)6-12(15)14-11-7-10(13)5-4-9(11)3/h4-7H,1-3H3,(H,14,15).
What are the key properties of N-(5-chloro-2-methylphenyl)-3-methylbut-2-enamide?
N-(5-chloro-2-methylphenyl)-3-methylbut-2-enamide has a molecular weight of 223.70 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methylphenyl)-3-methylbut-2-enamide is sourced from PubChem (CID 731838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).