3-chloro-7-hydroxy-4-methyl-8-[(1-oxidopyrrolidin-1-ium-1-yl)methyl]chromen-2-one

C15H16ClNO4 — CID 102598099

IUPAC3-chloro-7-hydroxy-4-methyl-8-[(1-oxidopyrrolidin-1-ium-1-yl)methyl]chromen-2-one
SMILESCc1c(Cl)c(=O)oc2c(C[N+]3([O-])CCCC3)c(O)ccc12
InChIInChI=1S/C15H16ClNO4/c1-9-10-4-5-12(18)11(8-17(20)6-2-3-7-17)14(10)21-15(19)13(9)16/h4-5,18H,2-3,6-8H2,1H3
InChIKeyASVQJETZSQVCKQ-UHFFFAOYSA-N
MW309.75 g/mol
LogP3.07
Rot. Bonds2

About 3-chloro-7-hydroxy-4-methyl-8-[(1-oxidopyrrolidin-1-ium-1-yl)methyl]chromen-2-one

3-chloro-7-hydroxy-4-methyl-8-[(1-oxidopyrrolidin-1-ium-1-yl)methyl]chromen-2-one (PubChem CID 102598099) has the molecular formula C15H16ClNO4 and a molecular weight of 309.75 g/mol. Its IUPAC name is 3-chloro-7-hydroxy-4-methyl-8-[(1-oxidopyrrolidin-1-ium-1-yl)methyl]chromen-2-one.

Molecular Properties

Compound Name3-chloro-7-hydroxy-4-methyl-8-[(1-oxidopyrrolidin-1-ium-1-yl)methyl]chromen-2-one
PubChem CID102598099
Molecular FormulaC15H16ClNO4
Molecular Weight309.75 g/mol
Exact Mass309.08
IUPAC Name3-chloro-7-hydroxy-4-methyl-8-[(1-oxidopyrrolidin-1-ium-1-yl)methyl]chromen-2-one
SMILESCc1c(Cl)c(=O)oc2c(C[N+]3([O-])CCCC3)c(O)ccc12
InChIInChI=1S/C15H16ClNO4/c1-9-10-4-5-12(18)11(8-17(20)6-2-3-7-17)14(10)21-15(19)13(9)16/h4-5,18H,2-3,6-8H2,1H3
InChIKeyASVQJETZSQVCKQ-UHFFFAOYSA-N
XLogP3.07
TPSA73.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.75
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-chloro-7-hydroxy-4-methyl-8-prop-2-enylchromen-2-one
CID 14068749
7-hydroxy-3,4-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]chromen-2-one
CID 5417114
7-hydroxy-3,4-dimethyl-8-prop-2-enylchromen-2-one
CID 6020802
(3-chloro-4,8-dimethyl-2-oxochromen-7-yl) propanoate
CID 882078
3-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)-7,8-dihydroxy-4-methylchromen-2-one
CID 57388516
[3-(4-chlorophenyl)-7-hydroxy-4-methyl-2-oxochromen-8-yl]methyl-dimethylazanium
CID 7204946
7-hydroxy-3,4-dimethyl-8-[[4-(piperidin-1-ylmethyl)anilino]methyl]chromen-2-one;dihydrochloride
CID 44667452
3-benzyl-7-hydroxy-4-methyl-8-(piperidin-1-ium-1-ylmethyl)chromen-2-one
CID 7574521
8-amino-7-hydroxy-3,4-dimethylchromen-2-one
CID 124706841
3-(2,4-dimethoxyphenyl)-7-hydroxy-4-methyl-8-(pyrrolidin-1-ylmethyl)chromen-2-one
CID 6236055
9-chloro-3-hydroxy-8-methyl-3,4-dihydro-2H-pyrano[3,2-i][1,5]benzodioxepin-10-one
CID 11087264
3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoate
CID 6295260

Frequently Asked Questions

What is the IUPAC name of 3-chloro-7-hydroxy-4-methyl-8-[(1-oxidopyrrolidin-1-ium-1-yl)methyl]chromen-2-one?
The IUPAC name of 3-chloro-7-hydroxy-4-methyl-8-[(1-oxidopyrrolidin-1-ium-1-yl)methyl]chromen-2-one (CID 102598099) is 3-chloro-7-hydroxy-4-methyl-8-[(1-oxidopyrrolidin-1-ium-1-yl)methyl]chromen-2-one.
What is the SMILES notation for 3-chloro-7-hydroxy-4-methyl-8-[(1-oxidopyrrolidin-1-ium-1-yl)methyl]chromen-2-one?
The canonical SMILES for 3-chloro-7-hydroxy-4-methyl-8-[(1-oxidopyrrolidin-1-ium-1-yl)methyl]chromen-2-one is Cc1c(Cl)c(=O)oc2c(C[N+]3([O-])CCCC3)c(O)ccc12.
What is the InChIKey of 3-chloro-7-hydroxy-4-methyl-8-[(1-oxidopyrrolidin-1-ium-1-yl)methyl]chromen-2-one?
The InChIKey is ASVQJETZSQVCKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO4/c1-9-10-4-5-12(18)11(8-17(20)6-2-3-7-17)14(10)21-15(19)13(9)16/h4-5,18H,2-3,6-8H2,1H3.
What are the key properties of 3-chloro-7-hydroxy-4-methyl-8-[(1-oxidopyrrolidin-1-ium-1-yl)methyl]chromen-2-one?
3-chloro-7-hydroxy-4-methyl-8-[(1-oxidopyrrolidin-1-ium-1-yl)methyl]chromen-2-one has a molecular weight of 309.75 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-7-hydroxy-4-methyl-8-[(1-oxidopyrrolidin-1-ium-1-yl)methyl]chromen-2-one is sourced from PubChem (CID 102598099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).