4-aminocyclohexa-2,5-dien-1-one

C6H7NO — CID 19779201

IUPAC4-aminocyclohexa-2,5-dien-1-one
SMILESNC1C=CC(=O)C=C1
InChIInChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-5H,7H2
InChIKeyHPCCCPRLWQADFE-UHFFFAOYSA-N
MW109.13 g/mol
LogP0.01
Rot. Bonds

About 4-aminocyclohexa-2,5-dien-1-one

4-aminocyclohexa-2,5-dien-1-one (PubChem CID 19779201) has the molecular formula C6H7NO and a molecular weight of 109.13 g/mol. Its IUPAC name is 4-aminocyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-aminocyclohexa-2,5-dien-1-one
PubChem CID19779201
Molecular FormulaC6H7NO
Molecular Weight109.13 g/mol
Exact Mass109.05
IUPAC Name4-aminocyclohexa-2,5-dien-1-one
SMILESNC1C=CC(=O)C=C1
InChIInChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-5H,7H2
InChIKeyHPCCCPRLWQADFE-UHFFFAOYSA-N
XLogP0.01
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500109.13
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-aminocyclohexa-2,5-dien-1-one?
The IUPAC name of 4-aminocyclohexa-2,5-dien-1-one (CID 19779201) is 4-aminocyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-aminocyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-aminocyclohexa-2,5-dien-1-one is NC1C=CC(=O)C=C1.
What is the InChIKey of 4-aminocyclohexa-2,5-dien-1-one?
The InChIKey is HPCCCPRLWQADFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-5H,7H2.
What are the key properties of 4-aminocyclohexa-2,5-dien-1-one?
4-aminocyclohexa-2,5-dien-1-one has a molecular weight of 109.13 g/mol, XLogP of 0.01, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminocyclohexa-2,5-dien-1-one is sourced from PubChem (CID 19779201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).