(1-methylpiperidin-4-yl) 6-bromo-2-oxochromene-3-carboxylate

C16H16BrNO4 — CID 1045850

IUPAC(1-methylpiperidin-4-yl) 6-bromo-2-oxochromene-3-carboxylate
SMILESCN1CCC(OC(=O)c2cc3cc(Br)ccc3oc2=O)CC1
InChIInChI=1S/C16H16BrNO4/c1-18-6-4-12(5-7-18)21-15(19)13-9-10-8-11(17)2-3-14(10)22-16(13)20/h2-3,8-9,12H,4-7H2,1H3
InChIKeyLNIVKEZMQMFOIO-UHFFFAOYSA-N
MW366.21 g/mol
LogP2.81
Rot. Bonds2

About (1-methylpiperidin-4-yl) 6-bromo-2-oxochromene-3-carboxylate

(1-methylpiperidin-4-yl) 6-bromo-2-oxochromene-3-carboxylate (PubChem CID 1045850) has the molecular formula C16H16BrNO4 and a molecular weight of 366.21 g/mol. Its IUPAC name is (1-methylpiperidin-4-yl) 6-bromo-2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name(1-methylpiperidin-4-yl) 6-bromo-2-oxochromene-3-carboxylate
PubChem CID1045850
Molecular FormulaC16H16BrNO4
Molecular Weight366.21 g/mol
Exact Mass365.03
IUPAC Name(1-methylpiperidin-4-yl) 6-bromo-2-oxochromene-3-carboxylate
SMILESCN1CCC(OC(=O)c2cc3cc(Br)ccc3oc2=O)CC1
InChIInChI=1S/C16H16BrNO4/c1-18-6-4-12(5-7-18)21-15(19)13-9-10-8-11(17)2-3-14(10)22-16(13)20/h2-3,8-9,12H,4-7H2,1H3
InChIKeyLNIVKEZMQMFOIO-UHFFFAOYSA-N
XLogP2.81
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.21
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-bromo-2-oxochromene-3-carboxylate
CID 691747
[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 6-bromo-2-oxochromene-3-carboxylate
CID 5290481
6-bromo-N-cycloheptyl-2-oxochromene-3-carboxamide
CID 1246809
6-bromo-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]chromen-2-one
CID 1043849
6-bromo-3-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]chromen-2-one
CID 100614180
6-bromo-3-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]chromen-2-one
CID 91969592
(2-oxo-1,2-diphenylethyl) 6-bromo-2-oxochromene-3-carboxylate
CID 2910071
6-bromo-3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]chromen-2-one
CID 5417935
(1-methylpiperidin-4-yl) 2-amino-5-methylbenzoate
CID 61284955
[N,N'-di(propan-2-yl)carbamimidoyl] 6-bromo-2-oxochromene-3-carboxylate
CID 100953043
(2,5-dichlorophenyl) 6-bromo-2-oxochromene-3-carboxylate
CID 19132910
6-bromo-3-[3-(2-methoxyphenyl)prop-2-enoyl]chromen-2-one
CID 4001987

Frequently Asked Questions

What is the IUPAC name of (1-methylpiperidin-4-yl) 6-bromo-2-oxochromene-3-carboxylate?
The IUPAC name of (1-methylpiperidin-4-yl) 6-bromo-2-oxochromene-3-carboxylate (CID 1045850) is (1-methylpiperidin-4-yl) 6-bromo-2-oxochromene-3-carboxylate.
What is the SMILES notation for (1-methylpiperidin-4-yl) 6-bromo-2-oxochromene-3-carboxylate?
The canonical SMILES for (1-methylpiperidin-4-yl) 6-bromo-2-oxochromene-3-carboxylate is CN1CCC(OC(=O)c2cc3cc(Br)ccc3oc2=O)CC1.
What is the InChIKey of (1-methylpiperidin-4-yl) 6-bromo-2-oxochromene-3-carboxylate?
The InChIKey is LNIVKEZMQMFOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO4/c1-18-6-4-12(5-7-18)21-15(19)13-9-10-8-11(17)2-3-14(10)22-16(13)20/h2-3,8-9,12H,4-7H2,1H3.
What are the key properties of (1-methylpiperidin-4-yl) 6-bromo-2-oxochromene-3-carboxylate?
(1-methylpiperidin-4-yl) 6-bromo-2-oxochromene-3-carboxylate has a molecular weight of 366.21 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperidin-4-yl) 6-bromo-2-oxochromene-3-carboxylate is sourced from PubChem (CID 1045850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).