6-imino-5-oxocyclohexa-1,3-diene-1-carboxylate

C7H4NO3- — CID 5459900

IUPAC6-imino-5-oxocyclohexa-1,3-diene-1-carboxylate
SMILES[H]/N=C1\C(=O)C=CC=C1C(=O)[O-]
InChIInChI=1S/C7H5NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,8H,(H,10,11)/p-1/b8-6-
InChIKeyBQEPLNUEGNSUTM-VURMDHGXSA-M
MW150.11 g/mol
LogP-1.18
Rot. Bonds1

About 6-imino-5-oxocyclohexa-1,3-diene-1-carboxylate

6-imino-5-oxocyclohexa-1,3-diene-1-carboxylate (PubChem CID 5459900) has the molecular formula C7H4NO3- and a molecular weight of 150.11 g/mol. Its IUPAC name is 6-imino-5-oxocyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Name6-imino-5-oxocyclohexa-1,3-diene-1-carboxylate
PubChem CID5459900
Molecular FormulaC7H4NO3-
Molecular Weight150.11 g/mol
Exact Mass150.02
IUPAC Name6-imino-5-oxocyclohexa-1,3-diene-1-carboxylate
SMILES[H]/N=C1\C(=O)C=CC=C1C(=O)[O-]
InChIInChI=1S/C7H5NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,8H,(H,10,11)/p-1/b8-6-
InChIKeyBQEPLNUEGNSUTM-VURMDHGXSA-M
XLogP-1.18
TPSA81.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.11
LogP ≤ 5-1.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 6-imino-5-oxocyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of 6-imino-5-oxocyclohexa-1,3-diene-1-carboxylate (CID 5459900) is 6-imino-5-oxocyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for 6-imino-5-oxocyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for 6-imino-5-oxocyclohexa-1,3-diene-1-carboxylate is [H]/N=C1\C(=O)C=CC=C1C(=O)[O-].
What is the InChIKey of 6-imino-5-oxocyclohexa-1,3-diene-1-carboxylate?
The InChIKey is BQEPLNUEGNSUTM-VURMDHGXSA-M. The full InChI is InChI=1S/C7H5NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,8H,(H,10,11)/p-1/b8-6-.
What are the key properties of 6-imino-5-oxocyclohexa-1,3-diene-1-carboxylate?
6-imino-5-oxocyclohexa-1,3-diene-1-carboxylate has a molecular weight of 150.11 g/mol, XLogP of -1.18, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-imino-5-oxocyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 5459900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).