N-(3-acetyliminocyclohexa-1,5-dien-1-yl)acetamide

C10H11N2O2+ — CID 140735402

IUPACN-(3-acetyliminocyclohexa-1,5-dien-1-yl)acetamide
SMILESCC(=O)/N=C1\C=C(NC(C)=O)C=C[CH+]1
InChIInChI=1S/C10H10N2O2/c1-7(13)11-9-4-3-5-10(6-9)12-8(2)14/h3-6H,1-2H3/p+1
InChIKeyNPGSSMPOVMDNJX-UHFFFAOYSA-O
MW191.21 g/mol
LogP0.77
Rot. Bonds1

About N-(3-acetyliminocyclohexa-1,5-dien-1-yl)acetamide

N-(3-acetyliminocyclohexa-1,5-dien-1-yl)acetamide (PubChem CID 140735402) has the molecular formula C10H11N2O2+ and a molecular weight of 191.21 g/mol. Its IUPAC name is N-(3-acetyliminocyclohexa-1,5-dien-1-yl)acetamide.

Molecular Properties

Compound NameN-(3-acetyliminocyclohexa-1,5-dien-1-yl)acetamide
PubChem CID140735402
Molecular FormulaC10H11N2O2+
Molecular Weight191.21 g/mol
Exact Mass191.08
IUPAC NameN-(3-acetyliminocyclohexa-1,5-dien-1-yl)acetamide
SMILESCC(=O)/N=C1\C=C(NC(C)=O)C=C[CH+]1
InChIInChI=1S/C10H10N2O2/c1-7(13)11-9-4-3-5-10(6-9)12-8(2)14/h3-6H,1-2H3/p+1
InChIKeyNPGSSMPOVMDNJX-UHFFFAOYSA-O
XLogP0.77
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.21
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-acetyliminocyclohexa-1,5-dien-1-yl)acetamide?
The IUPAC name of N-(3-acetyliminocyclohexa-1,5-dien-1-yl)acetamide (CID 140735402) is N-(3-acetyliminocyclohexa-1,5-dien-1-yl)acetamide.
What is the SMILES notation for N-(3-acetyliminocyclohexa-1,5-dien-1-yl)acetamide?
The canonical SMILES for N-(3-acetyliminocyclohexa-1,5-dien-1-yl)acetamide is CC(=O)/N=C1\C=C(NC(C)=O)C=C[CH+]1.
What is the InChIKey of N-(3-acetyliminocyclohexa-1,5-dien-1-yl)acetamide?
The InChIKey is NPGSSMPOVMDNJX-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H10N2O2/c1-7(13)11-9-4-3-5-10(6-9)12-8(2)14/h3-6H,1-2H3/p+1.
What are the key properties of N-(3-acetyliminocyclohexa-1,5-dien-1-yl)acetamide?
N-(3-acetyliminocyclohexa-1,5-dien-1-yl)acetamide has a molecular weight of 191.21 g/mol, XLogP of 0.77, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetyliminocyclohexa-1,5-dien-1-yl)acetamide is sourced from PubChem (CID 140735402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).