N-(1,3,4-trioxoisoquinolin-6-yl)cyclohexanecarboxamide

C16H16N2O4 — CID 11500400

IUPACN-(1,3,4-trioxoisoquinolin-6-yl)cyclohexanecarboxamide
SMILESO=C1NC(=O)c2ccc(NC(=O)C3CCCCC3)cc2C1=O
InChIInChI=1S/C16H16N2O4/c19-13-12-8-10(6-7-11(12)15(21)18-16(13)22)17-14(20)9-4-2-1-3-5-9/h6-9H,1-5H2,(H,17,20)(H,18,21,22)
InChIKeyHVJQJTQSHUUNRA-UHFFFAOYSA-N
MW300.31 g/mol
LogP1.66
Rot. Bonds2

About N-(1,3,4-trioxoisoquinolin-6-yl)cyclohexanecarboxamide

N-(1,3,4-trioxoisoquinolin-6-yl)cyclohexanecarboxamide (PubChem CID 11500400) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is N-(1,3,4-trioxoisoquinolin-6-yl)cyclohexanecarboxamide.

Molecular Properties

Compound NameN-(1,3,4-trioxoisoquinolin-6-yl)cyclohexanecarboxamide
PubChem CID11500400
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC NameN-(1,3,4-trioxoisoquinolin-6-yl)cyclohexanecarboxamide
SMILESO=C1NC(=O)c2ccc(NC(=O)C3CCCCC3)cc2C1=O
InChIInChI=1S/C16H16N2O4/c19-13-12-8-10(6-7-11(12)15(21)18-16(13)22)17-14(20)9-4-2-1-3-5-9/h6-9H,1-5H2,(H,17,20)(H,18,21,22)
InChIKeyHVJQJTQSHUUNRA-UHFFFAOYSA-N
XLogP1.66
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(9,10-dioxo-9,10-dihydroanthracen-2-yl)benzamide
CID 570342
N-(9,10-Dihydro-9,10-dioxo-2-phenanthrenyl)-2,2-dimethyl-propanamide
CID 9926586
N-(5-Oxo-5,6,7,8-tetrahydronaphthalen-2-yl)acetamide
CID 2780190
Anthraquinone, 2-acetamido-
CID 95707
2-(4-Methylphenyl)isoquinoline-1,3(2H,4H)-dione
CID 3739108
2-Amino-3-(m-tolylamino)naphthalene-1,4-dione
CID 11976150
GNF-Pf-4576
CID 2833933
2-chloro-N-(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide
CID 11493626
N-(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide
CID 11500289
N-Allyl-N-(1,3,4-trioxo-1,2,3,4-tetrahydro-isoquinolin-6-yl)-succinamide
CID 11529998
N-(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-7-yl)benzamide
CID 11536658
2-phenyl-N-(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)acetamide
CID 11544054

Frequently Asked Questions

What is the IUPAC name of N-(1,3,4-trioxoisoquinolin-6-yl)cyclohexanecarboxamide?
The IUPAC name of N-(1,3,4-trioxoisoquinolin-6-yl)cyclohexanecarboxamide (CID 11500400) is N-(1,3,4-trioxoisoquinolin-6-yl)cyclohexanecarboxamide.
What is the SMILES notation for N-(1,3,4-trioxoisoquinolin-6-yl)cyclohexanecarboxamide?
The canonical SMILES for N-(1,3,4-trioxoisoquinolin-6-yl)cyclohexanecarboxamide is O=C1NC(=O)c2ccc(NC(=O)C3CCCCC3)cc2C1=O.
What is the InChIKey of N-(1,3,4-trioxoisoquinolin-6-yl)cyclohexanecarboxamide?
The InChIKey is HVJQJTQSHUUNRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4/c19-13-12-8-10(6-7-11(12)15(21)18-16(13)22)17-14(20)9-4-2-1-3-5-9/h6-9H,1-5H2,(H,17,20)(H,18,21,22).
What are the key properties of N-(1,3,4-trioxoisoquinolin-6-yl)cyclohexanecarboxamide?
N-(1,3,4-trioxoisoquinolin-6-yl)cyclohexanecarboxamide has a molecular weight of 300.31 g/mol, XLogP of 1.66, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3,4-trioxoisoquinolin-6-yl)cyclohexanecarboxamide is sourced from PubChem (CID 11500400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).