methyl 3-bromo-4,4-dimethyl-1H-chromeno[4,3-b]pyrrole-2-carboxylate

C15H14BrNO3 — CID 176564269

IUPACmethyl 3-bromo-4,4-dimethyl-1H-chromeno[4,3-b]pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]c2c(c1Br)C(C)(C)Oc1ccccc1-2
InChIInChI=1S/C15H14BrNO3/c1-15(2)10-11(16)13(14(18)19-3)17-12(10)8-6-4-5-7-9(8)20-15/h4-7,17H,1-3H3
InChIKeyQVTSBHYBICJPGG-UHFFFAOYSA-N
MW336.19 g/mol
LogP3.86
Rot. Bonds1

About methyl 3-bromo-4,4-dimethyl-1H-chromeno[4,3-b]pyrrole-2-carboxylate

methyl 3-bromo-4,4-dimethyl-1H-chromeno[4,3-b]pyrrole-2-carboxylate (PubChem CID 176564269) has the molecular formula C15H14BrNO3 and a molecular weight of 336.19 g/mol. Its IUPAC name is methyl 3-bromo-4,4-dimethyl-1H-chromeno[4,3-b]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-bromo-4,4-dimethyl-1H-chromeno[4,3-b]pyrrole-2-carboxylate
PubChem CID176564269
Molecular FormulaC15H14BrNO3
Molecular Weight336.19 g/mol
Exact Mass335.02
IUPAC Namemethyl 3-bromo-4,4-dimethyl-1H-chromeno[4,3-b]pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]c2c(c1Br)C(C)(C)Oc1ccccc1-2
InChIInChI=1S/C15H14BrNO3/c1-15(2)10-11(16)13(14(18)19-3)17-12(10)8-6-4-5-7-9(8)20-15/h4-7,17H,1-3H3
InChIKeyQVTSBHYBICJPGG-UHFFFAOYSA-N
XLogP3.86
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.19
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

CID 10341096
CID 10341096
CID 44452605
CID 44452605
CID 44452399
CID 44452399
CID 126638248
CID 126638248
CID 126638422
CID 126638422
CID 121415515
CID 121415515
CID 121415525
CID 121415525
CID 121429864
CID 121429864
CID 176564245
CID 176564245
CID 176564249
CID 176564249
CID 176564251
CID 176564251
CID 176564252
CID 176564252

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4,4-dimethyl-1H-chromeno[4,3-b]pyrrole-2-carboxylate?
The IUPAC name of methyl 3-bromo-4,4-dimethyl-1H-chromeno[4,3-b]pyrrole-2-carboxylate (CID 176564269) is methyl 3-bromo-4,4-dimethyl-1H-chromeno[4,3-b]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-bromo-4,4-dimethyl-1H-chromeno[4,3-b]pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-bromo-4,4-dimethyl-1H-chromeno[4,3-b]pyrrole-2-carboxylate is COC(=O)c1[nH]c2c(c1Br)C(C)(C)Oc1ccccc1-2.
What is the InChIKey of methyl 3-bromo-4,4-dimethyl-1H-chromeno[4,3-b]pyrrole-2-carboxylate?
The InChIKey is QVTSBHYBICJPGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO3/c1-15(2)10-11(16)13(14(18)19-3)17-12(10)8-6-4-5-7-9(8)20-15/h4-7,17H,1-3H3.
What are the key properties of methyl 3-bromo-4,4-dimethyl-1H-chromeno[4,3-b]pyrrole-2-carboxylate?
methyl 3-bromo-4,4-dimethyl-1H-chromeno[4,3-b]pyrrole-2-carboxylate has a molecular weight of 336.19 g/mol, XLogP of 3.86, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4,4-dimethyl-1H-chromeno[4,3-b]pyrrole-2-carboxylate is sourced from PubChem (CID 176564269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).