methyl 7-(2-chlorophenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-6-carboxylate

C14H10ClN3O3 — CID 137078366

IUPACmethyl 7-(2-chlorophenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1cc2c(=O)[nH]cnc2n1-c1ccccc1Cl
InChIInChI=1S/C14H10ClN3O3/c1-21-14(20)11-6-8-12(16-7-17-13(8)19)18(11)10-5-3-2-4-9(10)15/h2-7H,1H3,(H,16,17,19)
InChIKeyZFQWZBXPBGEABN-UHFFFAOYSA-N
MW303.71 g/mol
LogP2.15
Rot. Bonds2

About methyl 7-(2-chlorophenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-6-carboxylate

methyl 7-(2-chlorophenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-6-carboxylate (PubChem CID 137078366) has the molecular formula C14H10ClN3O3 and a molecular weight of 303.71 g/mol. Its IUPAC name is methyl 7-(2-chlorophenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 7-(2-chlorophenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-6-carboxylate
PubChem CID137078366
Molecular FormulaC14H10ClN3O3
Molecular Weight303.71 g/mol
Exact Mass303.04
IUPAC Namemethyl 7-(2-chlorophenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1cc2c(=O)[nH]cnc2n1-c1ccccc1Cl
InChIInChI=1S/C14H10ClN3O3/c1-21-14(20)11-6-8-12(16-7-17-13(8)19)18(11)10-5-3-2-4-9(10)15/h2-7H,1H3,(H,16,17,19)
InChIKeyZFQWZBXPBGEABN-UHFFFAOYSA-N
XLogP2.15
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.71
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 7-(2-chlorophenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of methyl 7-(2-chlorophenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-6-carboxylate (CID 137078366) is methyl 7-(2-chlorophenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 7-(2-chlorophenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 7-(2-chlorophenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-6-carboxylate is COC(=O)c1cc2c(=O)[nH]cnc2n1-c1ccccc1Cl.
What is the InChIKey of methyl 7-(2-chlorophenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is ZFQWZBXPBGEABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN3O3/c1-21-14(20)11-6-8-12(16-7-17-13(8)19)18(11)10-5-3-2-4-9(10)15/h2-7H,1H3,(H,16,17,19).
What are the key properties of methyl 7-(2-chlorophenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-6-carboxylate?
methyl 7-(2-chlorophenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 303.71 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(2-chlorophenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 137078366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).