3-bromo-7-(cyclopropylmethyl)-2-nitrothieno[2,3-b]pyridin-6-one

C11H9BrN2O3S — CID 67532398

IUPAC3-bromo-7-(cyclopropylmethyl)-2-nitrothieno[2,3-b]pyridin-6-one
SMILESO=c1ccc2c(Br)c([N+](=O)[O-])sc2n1CC1CC1
InChIInChI=1S/C11H9BrN2O3S/c12-9-7-3-4-8(15)13(5-6-1-2-6)10(7)18-11(9)14(16)17/h3-4,6H,1-2,5H2
InChIKeyGUSZMLTYBGBGJR-UHFFFAOYSA-N
MW329.18 g/mol
LogP3.14
Rot. Bonds3

About 3-bromo-7-(cyclopropylmethyl)-2-nitrothieno[2,3-b]pyridin-6-one

3-bromo-7-(cyclopropylmethyl)-2-nitrothieno[2,3-b]pyridin-6-one (PubChem CID 67532398) has the molecular formula C11H9BrN2O3S and a molecular weight of 329.18 g/mol. Its IUPAC name is 3-bromo-7-(cyclopropylmethyl)-2-nitrothieno[2,3-b]pyridin-6-one.

Molecular Properties

Compound Name3-bromo-7-(cyclopropylmethyl)-2-nitrothieno[2,3-b]pyridin-6-one
PubChem CID67532398
Molecular FormulaC11H9BrN2O3S
Molecular Weight329.18 g/mol
Exact Mass327.95
IUPAC Name3-bromo-7-(cyclopropylmethyl)-2-nitrothieno[2,3-b]pyridin-6-one
SMILESO=c1ccc2c(Br)c([N+](=O)[O-])sc2n1CC1CC1
InChIInChI=1S/C11H9BrN2O3S/c12-9-7-3-4-8(15)13(5-6-1-2-6)10(7)18-11(9)14(16)17/h3-4,6H,1-2,5H2
InChIKeyGUSZMLTYBGBGJR-UHFFFAOYSA-N
XLogP3.14
TPSA65.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.18
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-7-(cyclopropylmethyl)-2-nitrothieno[2,3-b]pyridin-6-one?
The IUPAC name of 3-bromo-7-(cyclopropylmethyl)-2-nitrothieno[2,3-b]pyridin-6-one (CID 67532398) is 3-bromo-7-(cyclopropylmethyl)-2-nitrothieno[2,3-b]pyridin-6-one.
What is the SMILES notation for 3-bromo-7-(cyclopropylmethyl)-2-nitrothieno[2,3-b]pyridin-6-one?
The canonical SMILES for 3-bromo-7-(cyclopropylmethyl)-2-nitrothieno[2,3-b]pyridin-6-one is O=c1ccc2c(Br)c([N+](=O)[O-])sc2n1CC1CC1.
What is the InChIKey of 3-bromo-7-(cyclopropylmethyl)-2-nitrothieno[2,3-b]pyridin-6-one?
The InChIKey is GUSZMLTYBGBGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2O3S/c12-9-7-3-4-8(15)13(5-6-1-2-6)10(7)18-11(9)14(16)17/h3-4,6H,1-2,5H2.
What are the key properties of 3-bromo-7-(cyclopropylmethyl)-2-nitrothieno[2,3-b]pyridin-6-one?
3-bromo-7-(cyclopropylmethyl)-2-nitrothieno[2,3-b]pyridin-6-one has a molecular weight of 329.18 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-7-(cyclopropylmethyl)-2-nitrothieno[2,3-b]pyridin-6-one is sourced from PubChem (CID 67532398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).