benzyl 2-bromo-1H-pyrrolo[3,2-b]pyridine-6-carboxylate

C15H11BrN2O2 — CID 141347115

IUPACbenzyl 2-bromo-1H-pyrrolo[3,2-b]pyridine-6-carboxylate
SMILESO=C(OCc1ccccc1)c1cnc2cc(Br)[nH]c2c1
InChIInChI=1S/C15H11BrN2O2/c16-14-7-12-13(18-14)6-11(8-17-12)15(19)20-9-10-4-2-1-3-5-10/h1-8,18H,9H2
InChIKeyDFUOMVHSLRCIEN-UHFFFAOYSA-N
MW331.17 g/mol
LogP3.68
Rot. Bonds3

About benzyl 2-bromo-1H-pyrrolo[3,2-b]pyridine-6-carboxylate

benzyl 2-bromo-1H-pyrrolo[3,2-b]pyridine-6-carboxylate (PubChem CID 141347115) has the molecular formula C15H11BrN2O2 and a molecular weight of 331.17 g/mol. Its IUPAC name is benzyl 2-bromo-1H-pyrrolo[3,2-b]pyridine-6-carboxylate.

Molecular Properties

Compound Namebenzyl 2-bromo-1H-pyrrolo[3,2-b]pyridine-6-carboxylate
PubChem CID141347115
Molecular FormulaC15H11BrN2O2
Molecular Weight331.17 g/mol
Exact Mass330.00
IUPAC Namebenzyl 2-bromo-1H-pyrrolo[3,2-b]pyridine-6-carboxylate
SMILESO=C(OCc1ccccc1)c1cnc2cc(Br)[nH]c2c1
InChIInChI=1S/C15H11BrN2O2/c16-14-7-12-13(18-14)6-11(8-17-12)15(19)20-9-10-4-2-1-3-5-10/h1-8,18H,9H2
InChIKeyDFUOMVHSLRCIEN-UHFFFAOYSA-N
XLogP3.68
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.17
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 71230133
benzyl benzoate
CID 2345
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CID 174549802
benzyl benzoate;2-phenylacetic acid
CID 70386781
benzyl acetate;benzyl benzoate
CID 158805672
benzyl 4-acetylbenzoate
CID 590101
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
benzyl 9H-pyrido[3,4-b]indole-3-carboxylate
CID 12957539
benzyl 2-(6-bromo-3-pyridinyl)-1H-imidazole-5-carboxylate
CID 86698188
benzyl 6-bromo-4-chloropyridine-3-carboxylate
CID 155342380
benzyl 3-hydroxybenzoate
CID 11736317

Frequently Asked Questions

What is the IUPAC name of benzyl 2-bromo-1H-pyrrolo[3,2-b]pyridine-6-carboxylate?
The IUPAC name of benzyl 2-bromo-1H-pyrrolo[3,2-b]pyridine-6-carboxylate (CID 141347115) is benzyl 2-bromo-1H-pyrrolo[3,2-b]pyridine-6-carboxylate.
What is the SMILES notation for benzyl 2-bromo-1H-pyrrolo[3,2-b]pyridine-6-carboxylate?
The canonical SMILES for benzyl 2-bromo-1H-pyrrolo[3,2-b]pyridine-6-carboxylate is O=C(OCc1ccccc1)c1cnc2cc(Br)[nH]c2c1.
What is the InChIKey of benzyl 2-bromo-1H-pyrrolo[3,2-b]pyridine-6-carboxylate?
The InChIKey is DFUOMVHSLRCIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN2O2/c16-14-7-12-13(18-14)6-11(8-17-12)15(19)20-9-10-4-2-1-3-5-10/h1-8,18H,9H2.
What are the key properties of benzyl 2-bromo-1H-pyrrolo[3,2-b]pyridine-6-carboxylate?
benzyl 2-bromo-1H-pyrrolo[3,2-b]pyridine-6-carboxylate has a molecular weight of 331.17 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-bromo-1H-pyrrolo[3,2-b]pyridine-6-carboxylate is sourced from PubChem (CID 141347115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).