N-(9,10-dioxophenanthren-2-yl)butanamide

C18H15NO3 — CID 10493936

IUPACN-(9,10-dioxophenanthren-2-yl)butanamide
SMILESCCCC(=O)Nc1ccc2c(c1)C(=O)C(=O)c1ccccc1-2
InChIInChI=1S/C18H15NO3/c1-2-5-16(20)19-11-8-9-13-12-6-3-4-7-14(12)17(21)18(22)15(13)10-11/h3-4,6-10H,2,5H2,1H3,(H,19,20)
InChIKeyPXHKZCDUVCOPKT-UHFFFAOYSA-N
MW293.32 g/mol
LogP3.47
Rot. Bonds3

About N-(9,10-dioxophenanthren-2-yl)butanamide

N-(9,10-dioxophenanthren-2-yl)butanamide (PubChem CID 10493936) has the molecular formula C18H15NO3 and a molecular weight of 293.32 g/mol. Its IUPAC name is N-(9,10-dioxophenanthren-2-yl)butanamide.

Molecular Properties

Compound NameN-(9,10-dioxophenanthren-2-yl)butanamide
PubChem CID10493936
Molecular FormulaC18H15NO3
Molecular Weight293.32 g/mol
Exact Mass293.11
IUPAC NameN-(9,10-dioxophenanthren-2-yl)butanamide
SMILESCCCC(=O)Nc1ccc2c(c1)C(=O)C(=O)c1ccccc1-2
InChIInChI=1S/C18H15NO3/c1-2-5-16(20)19-11-8-9-13-12-6-3-4-7-14(12)17(21)18(22)15(13)10-11/h3-4,6-10H,2,5H2,1H3,(H,19,20)
InChIKeyPXHKZCDUVCOPKT-UHFFFAOYSA-N
XLogP3.47
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(9,10-dioxophenanthren-2-yl)butanamide?
The IUPAC name of N-(9,10-dioxophenanthren-2-yl)butanamide (CID 10493936) is N-(9,10-dioxophenanthren-2-yl)butanamide.
What is the SMILES notation for N-(9,10-dioxophenanthren-2-yl)butanamide?
The canonical SMILES for N-(9,10-dioxophenanthren-2-yl)butanamide is CCCC(=O)Nc1ccc2c(c1)C(=O)C(=O)c1ccccc1-2.
What is the InChIKey of N-(9,10-dioxophenanthren-2-yl)butanamide?
The InChIKey is PXHKZCDUVCOPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO3/c1-2-5-16(20)19-11-8-9-13-12-6-3-4-7-14(12)17(21)18(22)15(13)10-11/h3-4,6-10H,2,5H2,1H3,(H,19,20).
What are the key properties of N-(9,10-dioxophenanthren-2-yl)butanamide?
N-(9,10-dioxophenanthren-2-yl)butanamide has a molecular weight of 293.32 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9,10-dioxophenanthren-2-yl)butanamide is sourced from PubChem (CID 10493936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).