8-chloro-2-oxo-N-[(2S)-pentan-2-yl]chromene-3-carboxamide

C15H16ClNO3 — CID 100794917

IUPAC8-chloro-2-oxo-N-[(2S)-pentan-2-yl]chromene-3-carboxamide
SMILESCCC[C@H](C)NC(=O)c1cc2cccc(Cl)c2oc1=O
InChIInChI=1S/C15H16ClNO3/c1-3-5-9(2)17-14(18)11-8-10-6-4-7-12(16)13(10)20-15(11)19/h4,6-9H,3,5H2,1-2H3,(H,17,18)/t9-/m0/s1
InChIKeyUOTAZOJMKNPPDY-VIFPVBQESA-N
MW293.75 g/mol
LogP3.36
Rot. Bonds4

About 8-chloro-2-oxo-N-[(2S)-pentan-2-yl]chromene-3-carboxamide

8-chloro-2-oxo-N-[(2S)-pentan-2-yl]chromene-3-carboxamide (PubChem CID 100794917) has the molecular formula C15H16ClNO3 and a molecular weight of 293.75 g/mol. Its IUPAC name is 8-chloro-2-oxo-N-[(2S)-pentan-2-yl]chromene-3-carboxamide.

Molecular Properties

Compound Name8-chloro-2-oxo-N-[(2S)-pentan-2-yl]chromene-3-carboxamide
PubChem CID100794917
Molecular FormulaC15H16ClNO3
Molecular Weight293.75 g/mol
Exact Mass293.08
IUPAC Name8-chloro-2-oxo-N-[(2S)-pentan-2-yl]chromene-3-carboxamide
SMILESCCC[C@H](C)NC(=O)c1cc2cccc(Cl)c2oc1=O
InChIInChI=1S/C15H16ClNO3/c1-3-5-9(2)17-14(18)11-8-10-6-4-7-12(16)13(10)20-15(11)19/h4,6-9H,3,5H2,1-2H3,(H,17,18)/t9-/m0/s1
InChIKeyUOTAZOJMKNPPDY-VIFPVBQESA-N
XLogP3.36
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.75
LogP ≤ 53.36
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

8-chloro-2-oxo-N-[(2R)-pentan-2-yl]chromene-3-carboxamide
CID 100794915
8-chloro-N-[(1S)-1-(4-chlorophenyl)ethyl]-2-oxochromene-3-carboxamide
CID 100794958
ethyl (2R)-2-[(8-chloro-2-oxochromene-3-carbonyl)amino]-5-(ethylamino)-5-oxopentanoate
CID 118281955
N-butan-2-yl-8-methyl-2-oxochromene-3-carboxamide
CID 133155176
N-[(2S)-butan-2-yl]-8-methyl-2-oxochromene-3-carboxamide
CID 100794085
8-chloro-N-(2-ethyl-6-methylphenyl)-2-oxochromene-3-carboxamide
CID 100794759
8-chloro-2-oxo-N-(2,4,6-trimethylphenyl)chromene-3-carboxamide
CID 100794927
8-chloro-N-(2-methylsulfanylphenyl)-2-oxochromene-3-carboxamide
CID 100794922
7-chloro-3-methyl-N-pentan-2-yl-1-benzofuran-2-carboxamide
CID 16546211
8-chloro-2-oxo-N-(2-phenylethyl)chromene-3-carboxamide
CID 100794727
6-methoxy-2-oxo-N-pentan-2-ylchromene-3-carboxamide
CID 133184087
2-oxo-N-pent-4-yn-2-ylchromene-3-carboxamide
CID 115661722

Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-oxo-N-[(2S)-pentan-2-yl]chromene-3-carboxamide?
The IUPAC name of 8-chloro-2-oxo-N-[(2S)-pentan-2-yl]chromene-3-carboxamide (CID 100794917) is 8-chloro-2-oxo-N-[(2S)-pentan-2-yl]chromene-3-carboxamide.
What is the SMILES notation for 8-chloro-2-oxo-N-[(2S)-pentan-2-yl]chromene-3-carboxamide?
The canonical SMILES for 8-chloro-2-oxo-N-[(2S)-pentan-2-yl]chromene-3-carboxamide is CCC[C@H](C)NC(=O)c1cc2cccc(Cl)c2oc1=O.
What is the InChIKey of 8-chloro-2-oxo-N-[(2S)-pentan-2-yl]chromene-3-carboxamide?
The InChIKey is UOTAZOJMKNPPDY-VIFPVBQESA-N. The full InChI is InChI=1S/C15H16ClNO3/c1-3-5-9(2)17-14(18)11-8-10-6-4-7-12(16)13(10)20-15(11)19/h4,6-9H,3,5H2,1-2H3,(H,17,18)/t9-/m0/s1.
What are the key properties of 8-chloro-2-oxo-N-[(2S)-pentan-2-yl]chromene-3-carboxamide?
8-chloro-2-oxo-N-[(2S)-pentan-2-yl]chromene-3-carboxamide has a molecular weight of 293.75 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-oxo-N-[(2S)-pentan-2-yl]chromene-3-carboxamide is sourced from PubChem (CID 100794917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).