N-(1-hydroxy-3-methylbutan-2-yl)-2-oxochromene-3-carboxamide

C15H17NO4 — CID 79255030

IUPACN-(1-hydroxy-3-methylbutan-2-yl)-2-oxochromene-3-carboxamide
SMILESCC(C)C(CO)NC(=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C15H17NO4/c1-9(2)12(8-17)16-14(18)11-7-10-5-3-4-6-13(10)20-15(11)19/h3-7,9,12,17H,8H2,1-2H3,(H,16,18)
InChIKeyHDLWKPHLZKMAAP-UHFFFAOYSA-N
MW275.30 g/mol
LogP1.54
Rot. Bonds4

About N-(1-hydroxy-3-methylbutan-2-yl)-2-oxochromene-3-carboxamide

N-(1-hydroxy-3-methylbutan-2-yl)-2-oxochromene-3-carboxamide (PubChem CID 79255030) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is N-(1-hydroxy-3-methylbutan-2-yl)-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-(1-hydroxy-3-methylbutan-2-yl)-2-oxochromene-3-carboxamide
PubChem CID79255030
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC NameN-(1-hydroxy-3-methylbutan-2-yl)-2-oxochromene-3-carboxamide
SMILESCC(C)C(CO)NC(=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C15H17NO4/c1-9(2)12(8-17)16-14(18)11-7-10-5-3-4-6-13(10)20-15(11)19/h3-7,9,12,17H,8H2,1-2H3,(H,16,18)
InChIKeyHDLWKPHLZKMAAP-UHFFFAOYSA-N
XLogP1.54
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxy-3-methylbutan-2-yl)-2-oxochromene-3-carboxamide?
The IUPAC name of N-(1-hydroxy-3-methylbutan-2-yl)-2-oxochromene-3-carboxamide (CID 79255030) is N-(1-hydroxy-3-methylbutan-2-yl)-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-(1-hydroxy-3-methylbutan-2-yl)-2-oxochromene-3-carboxamide?
The canonical SMILES for N-(1-hydroxy-3-methylbutan-2-yl)-2-oxochromene-3-carboxamide is CC(C)C(CO)NC(=O)c1cc2ccccc2oc1=O.
What is the InChIKey of N-(1-hydroxy-3-methylbutan-2-yl)-2-oxochromene-3-carboxamide?
The InChIKey is HDLWKPHLZKMAAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-9(2)12(8-17)16-14(18)11-7-10-5-3-4-6-13(10)20-15(11)19/h3-7,9,12,17H,8H2,1-2H3,(H,16,18).
What are the key properties of N-(1-hydroxy-3-methylbutan-2-yl)-2-oxochromene-3-carboxamide?
N-(1-hydroxy-3-methylbutan-2-yl)-2-oxochromene-3-carboxamide has a molecular weight of 275.30 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxy-3-methylbutan-2-yl)-2-oxochromene-3-carboxamide is sourced from PubChem (CID 79255030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).