N-[(3-chlorocyclohexa-1,3-dien-1-yl)methyl]acetamide

C9H12ClNO — CID 89017374

IUPACN-[(3-chlorocyclohexa-1,3-dien-1-yl)methyl]acetamide
SMILESCC(=O)NCC1=CC(Cl)=CCC1
InChIInChI=1S/C9H12ClNO/c1-7(12)11-6-8-3-2-4-9(10)5-8/h4-5H,2-3,6H2,1H3,(H,11,12)
InChIKeyVSDFCPCWXIOUHX-UHFFFAOYSA-N
MW185.65 g/mol
LogP1.97
Rot. Bonds2

About N-[(3-chlorocyclohexa-1,3-dien-1-yl)methyl]acetamide

N-[(3-chlorocyclohexa-1,3-dien-1-yl)methyl]acetamide (PubChem CID 89017374) has the molecular formula C9H12ClNO and a molecular weight of 185.65 g/mol. Its IUPAC name is N-[(3-chlorocyclohexa-1,3-dien-1-yl)methyl]acetamide.

Molecular Properties

Compound NameN-[(3-chlorocyclohexa-1,3-dien-1-yl)methyl]acetamide
PubChem CID89017374
Molecular FormulaC9H12ClNO
Molecular Weight185.65 g/mol
Exact Mass185.06
IUPAC NameN-[(3-chlorocyclohexa-1,3-dien-1-yl)methyl]acetamide
SMILESCC(=O)NCC1=CC(Cl)=CCC1
InChIInChI=1S/C9H12ClNO/c1-7(12)11-6-8-3-2-4-9(10)5-8/h4-5H,2-3,6H2,1H3,(H,11,12)
InChIKeyVSDFCPCWXIOUHX-UHFFFAOYSA-N
XLogP1.97
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.65
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorocyclohexa-1,3-dien-1-yl)methyl]acetamide?
The IUPAC name of N-[(3-chlorocyclohexa-1,3-dien-1-yl)methyl]acetamide (CID 89017374) is N-[(3-chlorocyclohexa-1,3-dien-1-yl)methyl]acetamide.
What is the SMILES notation for N-[(3-chlorocyclohexa-1,3-dien-1-yl)methyl]acetamide?
The canonical SMILES for N-[(3-chlorocyclohexa-1,3-dien-1-yl)methyl]acetamide is CC(=O)NCC1=CC(Cl)=CCC1.
What is the InChIKey of N-[(3-chlorocyclohexa-1,3-dien-1-yl)methyl]acetamide?
The InChIKey is VSDFCPCWXIOUHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClNO/c1-7(12)11-6-8-3-2-4-9(10)5-8/h4-5H,2-3,6H2,1H3,(H,11,12).
What are the key properties of N-[(3-chlorocyclohexa-1,3-dien-1-yl)methyl]acetamide?
N-[(3-chlorocyclohexa-1,3-dien-1-yl)methyl]acetamide has a molecular weight of 185.65 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorocyclohexa-1,3-dien-1-yl)methyl]acetamide is sourced from PubChem (CID 89017374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).