(6-chloro-7-hydroxy-2-oxo-4-propylchromen-8-yl)methyl-dimethylazanium

C15H19ClNO3+ — CID 7488626

IUPAC(6-chloro-7-hydroxy-2-oxo-4-propylchromen-8-yl)methyl-dimethylazanium
SMILESCCCc1cc(=O)oc2c(C[NH+](C)C)c(O)c(Cl)cc12
InChIInChI=1S/C15H18ClNO3/c1-4-5-9-6-13(18)20-15-10(9)7-12(16)14(19)11(15)8-17(2)3/h6-7,19H,4-5,8H2,1-3H3/p+1
InChIKeyXLBYAMPXBKPHQE-UHFFFAOYSA-O
MW296.77 g/mol
LogP1.75
Rot. Bonds4

About (6-chloro-7-hydroxy-2-oxo-4-propylchromen-8-yl)methyl-dimethylazanium

(6-chloro-7-hydroxy-2-oxo-4-propylchromen-8-yl)methyl-dimethylazanium (PubChem CID 7488626) has the molecular formula C15H19ClNO3+ and a molecular weight of 296.77 g/mol. Its IUPAC name is (6-chloro-7-hydroxy-2-oxo-4-propylchromen-8-yl)methyl-dimethylazanium.

Molecular Properties

Compound Name(6-chloro-7-hydroxy-2-oxo-4-propylchromen-8-yl)methyl-dimethylazanium
PubChem CID7488626
Molecular FormulaC15H19ClNO3+
Molecular Weight296.77 g/mol
Exact Mass296.10
IUPAC Name(6-chloro-7-hydroxy-2-oxo-4-propylchromen-8-yl)methyl-dimethylazanium
SMILESCCCc1cc(=O)oc2c(C[NH+](C)C)c(O)c(Cl)cc12
InChIInChI=1S/C15H18ClNO3/c1-4-5-9-6-13(18)20-15-10(9)7-12(16)14(19)11(15)8-17(2)3/h6-7,19H,4-5,8H2,1-3H3/p+1
InChIKeyXLBYAMPXBKPHQE-UHFFFAOYSA-O
XLogP1.75
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.77
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

6-chloro-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)-4-propylchromen-2-one
CID 7461185
6-chloro-7-hydroxy-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-4-propylchromen-2-one
CID 7499532
(6-chloro-7-hydroxy-2-oxo-4-propylchromen-8-yl)methyl-[2-(2-methoxyphenyl)ethyl]azanium
CID 7692442
(3-benzyl-6-chloro-7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl-dimethylazanium
CID 6115523
8-[(dimethylazaniumyl)methyl]-4-ethyl-2-oxochromen-7-olate
CID 3948168
4-butyl-6-chloro-8-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-7-hydroxychromen-2-one
CID 71755013
4-butyl-6-chloro-8-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-ylmethyl)-7-hydroxychromen-2-one
CID 135637999
(2S)-2-[(7-hydroxy-2-oxo-4-propylchromen-8-yl)methylazaniumyl]propanoate
CID 7081826
(2-chloro-3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)methyl-diethylazanium
CID 7116067
7-hydroxy-8-(piperidin-1-ylmethyl)-4-propylchromen-2-one
CID 5322247
7-hydroxy-8-propan-2-yl-4-propylchromen-2-one
CID 89426551
11-[(6-chloro-4-ethyl-7-hydroxy-2-oxochromen-8-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162890772

Frequently Asked Questions

What is the IUPAC name of (6-chloro-7-hydroxy-2-oxo-4-propylchromen-8-yl)methyl-dimethylazanium?
The IUPAC name of (6-chloro-7-hydroxy-2-oxo-4-propylchromen-8-yl)methyl-dimethylazanium (CID 7488626) is (6-chloro-7-hydroxy-2-oxo-4-propylchromen-8-yl)methyl-dimethylazanium.
What is the SMILES notation for (6-chloro-7-hydroxy-2-oxo-4-propylchromen-8-yl)methyl-dimethylazanium?
The canonical SMILES for (6-chloro-7-hydroxy-2-oxo-4-propylchromen-8-yl)methyl-dimethylazanium is CCCc1cc(=O)oc2c(C[NH+](C)C)c(O)c(Cl)cc12.
What is the InChIKey of (6-chloro-7-hydroxy-2-oxo-4-propylchromen-8-yl)methyl-dimethylazanium?
The InChIKey is XLBYAMPXBKPHQE-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H18ClNO3/c1-4-5-9-6-13(18)20-15-10(9)7-12(16)14(19)11(15)8-17(2)3/h6-7,19H,4-5,8H2,1-3H3/p+1.
What are the key properties of (6-chloro-7-hydroxy-2-oxo-4-propylchromen-8-yl)methyl-dimethylazanium?
(6-chloro-7-hydroxy-2-oxo-4-propylchromen-8-yl)methyl-dimethylazanium has a molecular weight of 296.77 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-7-hydroxy-2-oxo-4-propylchromen-8-yl)methyl-dimethylazanium is sourced from PubChem (CID 7488626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).