methyl 4-chloro-9H-indeno[2,1-d]pyrimidine-7-carboxylate

C13H9ClN2O2 — CID 158287878

IUPACmethyl 4-chloro-9H-indeno[2,1-d]pyrimidine-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)Cc1ncnc(Cl)c1-2
InChIInChI=1S/C13H9ClN2O2/c1-18-13(17)7-2-3-9-8(4-7)5-10-11(9)12(14)16-6-15-10/h2-4,6H,5H2,1H3
InChIKeyGKZSPOQGHIUTFD-UHFFFAOYSA-N
MW260.68 g/mol
LogP2.49
Rot. Bonds1

About methyl 4-chloro-9H-indeno[2,1-d]pyrimidine-7-carboxylate

methyl 4-chloro-9H-indeno[2,1-d]pyrimidine-7-carboxylate (PubChem CID 158287878) has the molecular formula C13H9ClN2O2 and a molecular weight of 260.68 g/mol. Its IUPAC name is methyl 4-chloro-9H-indeno[2,1-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-9H-indeno[2,1-d]pyrimidine-7-carboxylate
PubChem CID158287878
Molecular FormulaC13H9ClN2O2
Molecular Weight260.68 g/mol
Exact Mass260.04
IUPAC Namemethyl 4-chloro-9H-indeno[2,1-d]pyrimidine-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)Cc1ncnc(Cl)c1-2
InChIInChI=1S/C13H9ClN2O2/c1-18-13(17)7-2-3-9-8(4-7)5-10-11(9)12(14)16-6-15-10/h2-4,6H,5H2,1H3
InChIKeyGKZSPOQGHIUTFD-UHFFFAOYSA-N
XLogP2.49
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.68
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-O-tert-butyl 7-O-methyl 9H-fluorene-2,7-dicarboxylate
CID 174490789
methyl 4-bromo-1-oxo-2,5-dihydroindeno[1,2-c]pyridine-7-carboxylate
CID 158177783
methyl 9-hydroxy-6-methylidene-7H-benzo[d][1]benzoxepine-2-carboxylate
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methyl 3-chloro-1,1-dioxo-1,2-benzothiazole-6-carboxylate
CID 24699195
methyl 3-(6-chloro-3-pyridinyl)-1,4-dihydroindeno[2,1-d]pyrazole-6-carboxylate
CID 87731790
methyl 1-amino-4-chloroisoquinoline-6-carboxylate
CID 118660585
methyl 6-chloronaphthalene-2-carboxylate
CID 13384252
1-[4-(2-piperidin-4-ylethylamino)-9H-indeno[2,1-d]pyrimidin-7-yl]ethanone
CID 157142610
methyl (2R)-2-amino-2,3-dihydro-1H-indene-5-carboxylate
CID 98007137
methyl 13-hydroxytricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene-4-carboxylate
CID 118619357
methyl 3-amino-1,1-dioxo-1,2-benzothiazole-6-carboxylate
CID 24693634
methyl 3-iodo-4-(2-iodo-4-methoxycarbonylphenyl)benzoate
CID 11375867

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-9H-indeno[2,1-d]pyrimidine-7-carboxylate?
The IUPAC name of methyl 4-chloro-9H-indeno[2,1-d]pyrimidine-7-carboxylate (CID 158287878) is methyl 4-chloro-9H-indeno[2,1-d]pyrimidine-7-carboxylate.
What is the SMILES notation for methyl 4-chloro-9H-indeno[2,1-d]pyrimidine-7-carboxylate?
The canonical SMILES for methyl 4-chloro-9H-indeno[2,1-d]pyrimidine-7-carboxylate is COC(=O)c1ccc2c(c1)Cc1ncnc(Cl)c1-2.
What is the InChIKey of methyl 4-chloro-9H-indeno[2,1-d]pyrimidine-7-carboxylate?
The InChIKey is GKZSPOQGHIUTFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2O2/c1-18-13(17)7-2-3-9-8(4-7)5-10-11(9)12(14)16-6-15-10/h2-4,6H,5H2,1H3.
What are the key properties of methyl 4-chloro-9H-indeno[2,1-d]pyrimidine-7-carboxylate?
methyl 4-chloro-9H-indeno[2,1-d]pyrimidine-7-carboxylate has a molecular weight of 260.68 g/mol, XLogP of 2.49, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-9H-indeno[2,1-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 158287878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).