2-chloro-N-(2-methylcyclohexen-1-yl)-N-(prop-2-enoxymethyl)acetamide

C13H20ClNO2 — CID 12947608

IUPAC2-chloro-N-(2-methylcyclohexen-1-yl)-N-(prop-2-enoxymethyl)acetamide
SMILESC=CCOCN(C(=O)CCl)C1=C(C)CCCC1
InChIInChI=1S/C13H20ClNO2/c1-3-8-17-10-15(13(16)9-14)12-7-5-4-6-11(12)2/h3H,1,4-10H2,2H3
InChIKeyOMWYHMBFBIBUGL-UHFFFAOYSA-N
MW257.76 g/mol
LogP3.06
Rot. Bonds6

About 2-chloro-N-(2-methylcyclohexen-1-yl)-N-(prop-2-enoxymethyl)acetamide

2-chloro-N-(2-methylcyclohexen-1-yl)-N-(prop-2-enoxymethyl)acetamide (PubChem CID 12947608) has the molecular formula C13H20ClNO2 and a molecular weight of 257.76 g/mol. Its IUPAC name is 2-chloro-N-(2-methylcyclohexen-1-yl)-N-(prop-2-enoxymethyl)acetamide.

Molecular Properties

Compound Name2-chloro-N-(2-methylcyclohexen-1-yl)-N-(prop-2-enoxymethyl)acetamide
PubChem CID12947608
Molecular FormulaC13H20ClNO2
Molecular Weight257.76 g/mol
Exact Mass257.12
IUPAC Name2-chloro-N-(2-methylcyclohexen-1-yl)-N-(prop-2-enoxymethyl)acetamide
SMILESC=CCOCN(C(=O)CCl)C1=C(C)CCCC1
InChIInChI=1S/C13H20ClNO2/c1-3-8-17-10-15(13(16)9-14)12-7-5-4-6-11(12)2/h3H,1,4-10H2,2H3
InChIKeyOMWYHMBFBIBUGL-UHFFFAOYSA-N
XLogP3.06
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-methylcyclohexen-1-yl)-N-(prop-2-enoxymethyl)acetamide?
The IUPAC name of 2-chloro-N-(2-methylcyclohexen-1-yl)-N-(prop-2-enoxymethyl)acetamide (CID 12947608) is 2-chloro-N-(2-methylcyclohexen-1-yl)-N-(prop-2-enoxymethyl)acetamide.
What is the SMILES notation for 2-chloro-N-(2-methylcyclohexen-1-yl)-N-(prop-2-enoxymethyl)acetamide?
The canonical SMILES for 2-chloro-N-(2-methylcyclohexen-1-yl)-N-(prop-2-enoxymethyl)acetamide is C=CCOCN(C(=O)CCl)C1=C(C)CCCC1.
What is the InChIKey of 2-chloro-N-(2-methylcyclohexen-1-yl)-N-(prop-2-enoxymethyl)acetamide?
The InChIKey is OMWYHMBFBIBUGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO2/c1-3-8-17-10-15(13(16)9-14)12-7-5-4-6-11(12)2/h3H,1,4-10H2,2H3.
What are the key properties of 2-chloro-N-(2-methylcyclohexen-1-yl)-N-(prop-2-enoxymethyl)acetamide?
2-chloro-N-(2-methylcyclohexen-1-yl)-N-(prop-2-enoxymethyl)acetamide has a molecular weight of 257.76 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-methylcyclohexen-1-yl)-N-(prop-2-enoxymethyl)acetamide is sourced from PubChem (CID 12947608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).