N-(1-aminocyclohexa-2,4-dien-1-yl)acetamide

C8H12N2O — CID 68635384

IUPACN-(1-aminocyclohexa-2,4-dien-1-yl)acetamide
SMILESCC(=O)NC1(N)C=CC=CC1
InChIInChI=1S/C8H12N2O/c1-7(11)10-8(9)5-3-2-4-6-8/h2-5H,6,9H2,1H3,(H,10,11)
InChIKeyKTPYHGKLTIXKDZ-UHFFFAOYSA-N
MW152.20 g/mol
LogP0.29
Rot. Bonds1

About N-(1-aminocyclohexa-2,4-dien-1-yl)acetamide

N-(1-aminocyclohexa-2,4-dien-1-yl)acetamide (PubChem CID 68635384) has the molecular formula C8H12N2O and a molecular weight of 152.20 g/mol. Its IUPAC name is N-(1-aminocyclohexa-2,4-dien-1-yl)acetamide.

Molecular Properties

Compound NameN-(1-aminocyclohexa-2,4-dien-1-yl)acetamide
PubChem CID68635384
Molecular FormulaC8H12N2O
Molecular Weight152.20 g/mol
Exact Mass152.09
IUPAC NameN-(1-aminocyclohexa-2,4-dien-1-yl)acetamide
SMILESCC(=O)NC1(N)C=CC=CC1
InChIInChI=1S/C8H12N2O/c1-7(11)10-8(9)5-3-2-4-6-8/h2-5H,6,9H2,1H3,(H,10,11)
InChIKeyKTPYHGKLTIXKDZ-UHFFFAOYSA-N
XLogP0.29
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.20
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-aminocyclohexa-2,4-dien-1-yl)acetamide?
The IUPAC name of N-(1-aminocyclohexa-2,4-dien-1-yl)acetamide (CID 68635384) is N-(1-aminocyclohexa-2,4-dien-1-yl)acetamide.
What is the SMILES notation for N-(1-aminocyclohexa-2,4-dien-1-yl)acetamide?
The canonical SMILES for N-(1-aminocyclohexa-2,4-dien-1-yl)acetamide is CC(=O)NC1(N)C=CC=CC1.
What is the InChIKey of N-(1-aminocyclohexa-2,4-dien-1-yl)acetamide?
The InChIKey is KTPYHGKLTIXKDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O/c1-7(11)10-8(9)5-3-2-4-6-8/h2-5H,6,9H2,1H3,(H,10,11).
What are the key properties of N-(1-aminocyclohexa-2,4-dien-1-yl)acetamide?
N-(1-aminocyclohexa-2,4-dien-1-yl)acetamide has a molecular weight of 152.20 g/mol, XLogP of 0.29, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-aminocyclohexa-2,4-dien-1-yl)acetamide is sourced from PubChem (CID 68635384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).