3-but-2-en-2-yl-7-pyrrolidin-1-ylchromen-2-one

C17H19NO2 — CID 123593806

IUPAC3-but-2-en-2-yl-7-pyrrolidin-1-ylchromen-2-one
SMILESCC=C(C)c1cc2ccc(N3CCCC3)cc2oc1=O
InChIInChI=1S/C17H19NO2/c1-3-12(2)15-10-13-6-7-14(18-8-4-5-9-18)11-16(13)20-17(15)19/h3,6-7,10-11H,4-5,8-9H2,1-2H3
InChIKeyNKJHWFVBLKKQNZ-UHFFFAOYSA-N
MW269.34 g/mol
LogP3.82
Rot. Bonds2

About 3-but-2-en-2-yl-7-pyrrolidin-1-ylchromen-2-one

3-but-2-en-2-yl-7-pyrrolidin-1-ylchromen-2-one (PubChem CID 123593806) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is 3-but-2-en-2-yl-7-pyrrolidin-1-ylchromen-2-one.

Molecular Properties

Compound Name3-but-2-en-2-yl-7-pyrrolidin-1-ylchromen-2-one
PubChem CID123593806
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC Name3-but-2-en-2-yl-7-pyrrolidin-1-ylchromen-2-one
SMILESCC=C(C)c1cc2ccc(N3CCCC3)cc2oc1=O
InChIInChI=1S/C17H19NO2/c1-3-12(2)15-10-13-6-7-14(18-8-4-5-9-18)11-16(13)20-17(15)19/h3,6-7,10-11H,4-5,8-9H2,1-2H3
InChIKeyNKJHWFVBLKKQNZ-UHFFFAOYSA-N
XLogP3.82
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-oxo-7-pyrrolidin-1-ylchromene-3-carboxylate
CID 139267053
3-(1-benzofuran-2-carbonyl)-7-pyrrolidin-1-ylchromen-2-one
CID 21217315
N'-hydroxy-2-oxo-7-piperidin-1-ylchromene-3-carboximidamide
CID 118041590
7-morpholin-4-yl-2-oxochromene-3-carboxylic acid
CID 3469110
6-pyrrolidin-1-ylchromen-2-one
CID 168512411
2-oxo-N-(4-pyrrolidin-1-ylphenyl)chromene-3-carboxamide
CID 51157990
7-(4-tert-butylpiperazin-1-yl)-2-oxo-N-phenylchromene-3-carboxamide
CID 141376588
2-[7-(azetidin-1-yl)-2-oxochromen-3-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 162687736
3-(1-prop-2-enylpyridin-1-ium-4-yl)-7-pyrrolidin-1-ylchromen-2-one
CID 87648903
carbon dioxide;7-piperidin-1-yl-3-thiophen-2-ylchromen-2-one
CID 163421980
3-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]chromen-2-one
CID 19132809
7-hydroxy-3-(piperidine-1-carbonyl)chromen-2-one
CID 122206892

Frequently Asked Questions

What is the IUPAC name of 3-but-2-en-2-yl-7-pyrrolidin-1-ylchromen-2-one?
The IUPAC name of 3-but-2-en-2-yl-7-pyrrolidin-1-ylchromen-2-one (CID 123593806) is 3-but-2-en-2-yl-7-pyrrolidin-1-ylchromen-2-one.
What is the SMILES notation for 3-but-2-en-2-yl-7-pyrrolidin-1-ylchromen-2-one?
The canonical SMILES for 3-but-2-en-2-yl-7-pyrrolidin-1-ylchromen-2-one is CC=C(C)c1cc2ccc(N3CCCC3)cc2oc1=O.
What is the InChIKey of 3-but-2-en-2-yl-7-pyrrolidin-1-ylchromen-2-one?
The InChIKey is NKJHWFVBLKKQNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2/c1-3-12(2)15-10-13-6-7-14(18-8-4-5-9-18)11-16(13)20-17(15)19/h3,6-7,10-11H,4-5,8-9H2,1-2H3.
What are the key properties of 3-but-2-en-2-yl-7-pyrrolidin-1-ylchromen-2-one?
3-but-2-en-2-yl-7-pyrrolidin-1-ylchromen-2-one has a molecular weight of 269.34 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-2-en-2-yl-7-pyrrolidin-1-ylchromen-2-one is sourced from PubChem (CID 123593806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).