6-carbamoyliminocyclohexa-1,3-diene-1-carboxamide

C8H9N3O2 — CID 173368238

IUPAC6-carbamoyliminocyclohexa-1,3-diene-1-carboxamide
SMILESNC(=O)N=C1CC=CC=C1C(N)=O
InChIInChI=1S/C8H9N3O2/c9-7(12)5-3-1-2-4-6(5)11-8(10)13/h1-3H,4H2,(H2,9,12)(H2,10,13)
InChIKeyWBBJYIFJGRUVFY-UHFFFAOYSA-N
MW179.18 g/mol
LogP-0.12
Rot. Bonds1

About 6-carbamoyliminocyclohexa-1,3-diene-1-carboxamide

6-carbamoyliminocyclohexa-1,3-diene-1-carboxamide (PubChem CID 173368238) has the molecular formula C8H9N3O2 and a molecular weight of 179.18 g/mol. Its IUPAC name is 6-carbamoyliminocyclohexa-1,3-diene-1-carboxamide.

Molecular Properties

Compound Name6-carbamoyliminocyclohexa-1,3-diene-1-carboxamide
PubChem CID173368238
Molecular FormulaC8H9N3O2
Molecular Weight179.18 g/mol
Exact Mass179.07
IUPAC Name6-carbamoyliminocyclohexa-1,3-diene-1-carboxamide
SMILESNC(=O)N=C1CC=CC=C1C(N)=O
InChIInChI=1S/C8H9N3O2/c9-7(12)5-3-1-2-4-6(5)11-8(10)13/h1-3H,4H2,(H2,9,12)(H2,10,13)
InChIKeyWBBJYIFJGRUVFY-UHFFFAOYSA-N
XLogP-0.12
TPSA98.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.18
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-carbamoyliminocyclohexa-1,3-diene-1-carboxamide?
The IUPAC name of 6-carbamoyliminocyclohexa-1,3-diene-1-carboxamide (CID 173368238) is 6-carbamoyliminocyclohexa-1,3-diene-1-carboxamide.
What is the SMILES notation for 6-carbamoyliminocyclohexa-1,3-diene-1-carboxamide?
The canonical SMILES for 6-carbamoyliminocyclohexa-1,3-diene-1-carboxamide is NC(=O)N=C1CC=CC=C1C(N)=O.
What is the InChIKey of 6-carbamoyliminocyclohexa-1,3-diene-1-carboxamide?
The InChIKey is WBBJYIFJGRUVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O2/c9-7(12)5-3-1-2-4-6(5)11-8(10)13/h1-3H,4H2,(H2,9,12)(H2,10,13).
What are the key properties of 6-carbamoyliminocyclohexa-1,3-diene-1-carboxamide?
6-carbamoyliminocyclohexa-1,3-diene-1-carboxamide has a molecular weight of 179.18 g/mol, XLogP of -0.12, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-carbamoyliminocyclohexa-1,3-diene-1-carboxamide is sourced from PubChem (CID 173368238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).