N-[(2S)-butan-2-yl]-8-methyl-2-oxochromene-3-carboxamide

C15H17NO3 — CID 100794085

IUPACN-[(2S)-butan-2-yl]-8-methyl-2-oxochromene-3-carboxamide
SMILESCC[C@H](C)NC(=O)c1cc2cccc(C)c2oc1=O
InChIInChI=1S/C15H17NO3/c1-4-10(3)16-14(17)12-8-11-7-5-6-9(2)13(11)19-15(12)18/h5-8,10H,4H2,1-3H3,(H,16,17)/t10-/m0/s1
InChIKeyIHUQZITZPMEMKU-JTQLQIEISA-N
MW259.31 g/mol
LogP2.63
Rot. Bonds3

About N-[(2S)-butan-2-yl]-8-methyl-2-oxochromene-3-carboxamide

N-[(2S)-butan-2-yl]-8-methyl-2-oxochromene-3-carboxamide (PubChem CID 100794085) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-8-methyl-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-8-methyl-2-oxochromene-3-carboxamide
PubChem CID100794085
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC NameN-[(2S)-butan-2-yl]-8-methyl-2-oxochromene-3-carboxamide
SMILESCC[C@H](C)NC(=O)c1cc2cccc(C)c2oc1=O
InChIInChI=1S/C15H17NO3/c1-4-10(3)16-14(17)12-8-11-7-5-6-9(2)13(11)19-15(12)18/h5-8,10H,4H2,1-3H3,(H,16,17)/t10-/m0/s1
InChIKeyIHUQZITZPMEMKU-JTQLQIEISA-N
XLogP2.63
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-butan-2-yl-8-methyl-2-oxochromene-3-carboxamide
CID 133155176
N-[(2R)-butan-2-yl]-7-methyl-1-benzofuran-2-carboxamide
CID 99646762
8-chloro-2-oxo-N-[(2R)-pentan-2-yl]chromene-3-carboxamide
CID 100794915
8-chloro-2-oxo-N-[(2S)-pentan-2-yl]chromene-3-carboxamide
CID 100794917
N-[(1S)-1-(4-methoxyphenyl)ethyl]-8-methyl-2-oxochromene-3-carboxamide
CID 100794315
N-(2-ethylphenyl)-8-methyl-2-oxochromene-3-carboxamide
CID 100794147
8-methyl-2-oxo-N-(pyridin-4-ylmethyl)chromene-3-carboxamide
CID 100794132
N-butan-2-yl-2-hydroxy-3-methylbenzamide
CID 43176510
N-(2-chlorophenyl)-8-methyl-2-oxochromene-3-carboxamide
CID 100794157
N-[(4-methoxyphenyl)methyl]-8-methyl-2-oxochromene-3-carboxamide
CID 100794114
8-methyl-N-(2-morpholin-4-ylethyl)-2-oxochromene-3-carboxamide
CID 100794305
8-chloro-N-(2-ethyl-6-methylphenyl)-2-oxochromene-3-carboxamide
CID 100794759

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-8-methyl-2-oxochromene-3-carboxamide?
The IUPAC name of N-[(2S)-butan-2-yl]-8-methyl-2-oxochromene-3-carboxamide (CID 100794085) is N-[(2S)-butan-2-yl]-8-methyl-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-8-methyl-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-8-methyl-2-oxochromene-3-carboxamide is CC[C@H](C)NC(=O)c1cc2cccc(C)c2oc1=O.
What is the InChIKey of N-[(2S)-butan-2-yl]-8-methyl-2-oxochromene-3-carboxamide?
The InChIKey is IHUQZITZPMEMKU-JTQLQIEISA-N. The full InChI is InChI=1S/C15H17NO3/c1-4-10(3)16-14(17)12-8-11-7-5-6-9(2)13(11)19-15(12)18/h5-8,10H,4H2,1-3H3,(H,16,17)/t10-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-8-methyl-2-oxochromene-3-carboxamide?
N-[(2S)-butan-2-yl]-8-methyl-2-oxochromene-3-carboxamide has a molecular weight of 259.31 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-8-methyl-2-oxochromene-3-carboxamide is sourced from PubChem (CID 100794085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).