(3-acetamido-6-iminocyclohexa-2,4-dien-1-ylidene)azanium

C8H10N3O+ — CID 144729121

IUPAC(3-acetamido-6-iminocyclohexa-2,4-dien-1-ylidene)azanium
SMILES[H]/N=C1\C=CC(NC(C)=O)=CC1=[NH2+]
InChIInChI=1S/C8H9N3O/c1-5(12)11-6-2-3-7(9)8(10)4-6/h2-4,9-10H,1H3,(H,11,12)/p+1/b9-7+,10-8?
InChIKeyOZKHDJWZPRMONJ-BGTYPSCNSA-O
MW164.19 g/mol
LogP-1.20
Rot. Bonds1

About (3-acetamido-6-iminocyclohexa-2,4-dien-1-ylidene)azanium

(3-acetamido-6-iminocyclohexa-2,4-dien-1-ylidene)azanium (PubChem CID 144729121) has the molecular formula C8H10N3O+ and a molecular weight of 164.19 g/mol. Its IUPAC name is (3-acetamido-6-iminocyclohexa-2,4-dien-1-ylidene)azanium.

Molecular Properties

Compound Name(3-acetamido-6-iminocyclohexa-2,4-dien-1-ylidene)azanium
PubChem CID144729121
Molecular FormulaC8H10N3O+
Molecular Weight164.19 g/mol
Exact Mass164.08
IUPAC Name(3-acetamido-6-iminocyclohexa-2,4-dien-1-ylidene)azanium
SMILES[H]/N=C1\C=CC(NC(C)=O)=CC1=[NH2+]
InChIInChI=1S/C8H9N3O/c1-5(12)11-6-2-3-7(9)8(10)4-6/h2-4,9-10H,1H3,(H,11,12)/p+1/b9-7+,10-8?
InChIKeyOZKHDJWZPRMONJ-BGTYPSCNSA-O
XLogP-1.20
TPSA78.54 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.19
LogP ≤ 5-1.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-acetamido-6-iminocyclohexa-2,4-dien-1-ylidene)azanium?
The IUPAC name of (3-acetamido-6-iminocyclohexa-2,4-dien-1-ylidene)azanium (CID 144729121) is (3-acetamido-6-iminocyclohexa-2,4-dien-1-ylidene)azanium.
What is the SMILES notation for (3-acetamido-6-iminocyclohexa-2,4-dien-1-ylidene)azanium?
The canonical SMILES for (3-acetamido-6-iminocyclohexa-2,4-dien-1-ylidene)azanium is [H]/N=C1\C=CC(NC(C)=O)=CC1=[NH2+].
What is the InChIKey of (3-acetamido-6-iminocyclohexa-2,4-dien-1-ylidene)azanium?
The InChIKey is OZKHDJWZPRMONJ-BGTYPSCNSA-O. The full InChI is InChI=1S/C8H9N3O/c1-5(12)11-6-2-3-7(9)8(10)4-6/h2-4,9-10H,1H3,(H,11,12)/p+1/b9-7+,10-8?.
What are the key properties of (3-acetamido-6-iminocyclohexa-2,4-dien-1-ylidene)azanium?
(3-acetamido-6-iminocyclohexa-2,4-dien-1-ylidene)azanium has a molecular weight of 164.19 g/mol, XLogP of -1.20, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetamido-6-iminocyclohexa-2,4-dien-1-ylidene)azanium is sourced from PubChem (CID 144729121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).