N-(1-chloro-6-hydroxycyclohexa-2,4-dien-1-yl)acetamide

C8H10ClNO2 — CID 154487622

IUPACN-(1-chloro-6-hydroxycyclohexa-2,4-dien-1-yl)acetamide
SMILESCC(=O)NC1(Cl)C=CC=CC1O
InChIInChI=1S/C8H10ClNO2/c1-6(11)10-8(9)5-3-2-4-7(8)12/h2-5,7,12H,1H3,(H,10,11)
InChIKeyOIIMXLJPBTXOCE-UHFFFAOYSA-N
MW187.63 g/mol
LogP0.54
Rot. Bonds1

About N-(1-chloro-6-hydroxycyclohexa-2,4-dien-1-yl)acetamide

N-(1-chloro-6-hydroxycyclohexa-2,4-dien-1-yl)acetamide (PubChem CID 154487622) has the molecular formula C8H10ClNO2 and a molecular weight of 187.63 g/mol. Its IUPAC name is N-(1-chloro-6-hydroxycyclohexa-2,4-dien-1-yl)acetamide.

Molecular Properties

Compound NameN-(1-chloro-6-hydroxycyclohexa-2,4-dien-1-yl)acetamide
PubChem CID154487622
Molecular FormulaC8H10ClNO2
Molecular Weight187.63 g/mol
Exact Mass187.04
IUPAC NameN-(1-chloro-6-hydroxycyclohexa-2,4-dien-1-yl)acetamide
SMILESCC(=O)NC1(Cl)C=CC=CC1O
InChIInChI=1S/C8H10ClNO2/c1-6(11)10-8(9)5-3-2-4-7(8)12/h2-5,7,12H,1H3,(H,10,11)
InChIKeyOIIMXLJPBTXOCE-UHFFFAOYSA-N
XLogP0.54
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.63
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-6-hydroxycyclohexa-2,4-dien-1-yl)acetamide?
The IUPAC name of N-(1-chloro-6-hydroxycyclohexa-2,4-dien-1-yl)acetamide (CID 154487622) is N-(1-chloro-6-hydroxycyclohexa-2,4-dien-1-yl)acetamide.
What is the SMILES notation for N-(1-chloro-6-hydroxycyclohexa-2,4-dien-1-yl)acetamide?
The canonical SMILES for N-(1-chloro-6-hydroxycyclohexa-2,4-dien-1-yl)acetamide is CC(=O)NC1(Cl)C=CC=CC1O.
What is the InChIKey of N-(1-chloro-6-hydroxycyclohexa-2,4-dien-1-yl)acetamide?
The InChIKey is OIIMXLJPBTXOCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClNO2/c1-6(11)10-8(9)5-3-2-4-7(8)12/h2-5,7,12H,1H3,(H,10,11).
What are the key properties of N-(1-chloro-6-hydroxycyclohexa-2,4-dien-1-yl)acetamide?
N-(1-chloro-6-hydroxycyclohexa-2,4-dien-1-yl)acetamide has a molecular weight of 187.63 g/mol, XLogP of 0.54, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-6-hydroxycyclohexa-2,4-dien-1-yl)acetamide is sourced from PubChem (CID 154487622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).