(5-chloro-3-pyridinyl) 6-methyl-2-oxochromene-3-carboxylate

C16H10ClNO4 — CID 10829157

IUPAC(5-chloro-3-pyridinyl) 6-methyl-2-oxochromene-3-carboxylate
SMILESCc1ccc2oc(=O)c(C(=O)Oc3cncc(Cl)c3)cc2c1
InChIInChI=1S/C16H10ClNO4/c1-9-2-3-14-10(4-9)5-13(16(20)22-14)15(19)21-12-6-11(17)7-18-8-12/h2-8H,1H3
InChIKeyZDUPBYOSVQOEEO-UHFFFAOYSA-N
MW315.71 g/mol
LogP3.37
Rot. Bonds2

About (5-chloro-3-pyridinyl) 6-methyl-2-oxochromene-3-carboxylate

(5-chloro-3-pyridinyl) 6-methyl-2-oxochromene-3-carboxylate (PubChem CID 10829157) has the molecular formula C16H10ClNO4 and a molecular weight of 315.71 g/mol. Its IUPAC name is (5-chloro-3-pyridinyl) 6-methyl-2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name(5-chloro-3-pyridinyl) 6-methyl-2-oxochromene-3-carboxylate
PubChem CID10829157
Molecular FormulaC16H10ClNO4
Molecular Weight315.71 g/mol
Exact Mass315.03
IUPAC Name(5-chloro-3-pyridinyl) 6-methyl-2-oxochromene-3-carboxylate
SMILESCc1ccc2oc(=O)c(C(=O)Oc3cncc(Cl)c3)cc2c1
InChIInChI=1S/C16H10ClNO4/c1-9-2-3-14-10(4-9)5-13(16(20)22-14)15(19)21-12-6-11(17)7-18-8-12/h2-8H,1H3
InChIKeyZDUPBYOSVQOEEO-UHFFFAOYSA-N
XLogP3.37
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.71
LogP ≤ 53.37
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

(3-chloro-5-methylphenyl) 6-ethyl-2-oxochromene-3-carboxylate
CID 129041847
(3,5-dimethylphenyl) 6-(chloromethyl)-2-oxochromene-3-carboxylate
CID 129041695
(6-carbamimidoylnaphthalen-2-yl) 6-methyl-2-oxochromene-3-carboxylate
CID 177371476
2-(6-methyl-2-oxochromene-3-carbonyl)oxyacetate
CID 170530300
(4-propanoylphenyl) 6-chloro-2-oxochromene-3-carboxylate
CID 19132487
(3-chlorophenyl) 6-(bromomethyl)-2-oxochromene-3-carboxylate
CID 90170031
(2-chlorophenyl) 6-methoxy-2-oxochromene-3-carboxylate
CID 2990698
N-(2,6-dimethylphenyl)-6-methyl-2-oxochromene-3-carboxamide
CID 100794377
(4-methoxycarbonylphenyl) 6-methoxy-2-oxochromene-3-carboxylate
CID 19207230
methyl 7-methyl-2-oxochromene-3-carboxylate
CID 142114128
3-(1-hydroxy-3-oxobut-1-enyl)-6-methylchromen-2-one
CID 132990964
6-chloro-N-(3,5-dimethylphenyl)-2-oxochromene-3-carboxamide
CID 100795001

Frequently Asked Questions

What is the IUPAC name of (5-chloro-3-pyridinyl) 6-methyl-2-oxochromene-3-carboxylate?
The IUPAC name of (5-chloro-3-pyridinyl) 6-methyl-2-oxochromene-3-carboxylate (CID 10829157) is (5-chloro-3-pyridinyl) 6-methyl-2-oxochromene-3-carboxylate.
What is the SMILES notation for (5-chloro-3-pyridinyl) 6-methyl-2-oxochromene-3-carboxylate?
The canonical SMILES for (5-chloro-3-pyridinyl) 6-methyl-2-oxochromene-3-carboxylate is Cc1ccc2oc(=O)c(C(=O)Oc3cncc(Cl)c3)cc2c1.
What is the InChIKey of (5-chloro-3-pyridinyl) 6-methyl-2-oxochromene-3-carboxylate?
The InChIKey is ZDUPBYOSVQOEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClNO4/c1-9-2-3-14-10(4-9)5-13(16(20)22-14)15(19)21-12-6-11(17)7-18-8-12/h2-8H,1H3.
What are the key properties of (5-chloro-3-pyridinyl) 6-methyl-2-oxochromene-3-carboxylate?
(5-chloro-3-pyridinyl) 6-methyl-2-oxochromene-3-carboxylate has a molecular weight of 315.71 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-3-pyridinyl) 6-methyl-2-oxochromene-3-carboxylate is sourced from PubChem (CID 10829157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).