6-bromo-3-(hydroxymethyl)-1-prop-2-ynylcinnolin-4-one

C12H9BrN2O2 — CID 154574019

IUPAC6-bromo-3-(hydroxymethyl)-1-prop-2-ynylcinnolin-4-one
SMILESC#CCn1nc(CO)c(=O)c2cc(Br)ccc21
InChIInChI=1S/C12H9BrN2O2/c1-2-5-15-11-4-3-8(13)6-9(11)12(17)10(7-16)14-15/h1,3-4,6,16H,5,7H2
InChIKeyYKOWIEBRJQNILK-UHFFFAOYSA-N
MW293.12 g/mol
LogP1.28
Rot. Bonds2

About 6-bromo-3-(hydroxymethyl)-1-prop-2-ynylcinnolin-4-one

6-bromo-3-(hydroxymethyl)-1-prop-2-ynylcinnolin-4-one (PubChem CID 154574019) has the molecular formula C12H9BrN2O2 and a molecular weight of 293.12 g/mol. Its IUPAC name is 6-bromo-3-(hydroxymethyl)-1-prop-2-ynylcinnolin-4-one.

Molecular Properties

Compound Name6-bromo-3-(hydroxymethyl)-1-prop-2-ynylcinnolin-4-one
PubChem CID154574019
Molecular FormulaC12H9BrN2O2
Molecular Weight293.12 g/mol
Exact Mass291.98
IUPAC Name6-bromo-3-(hydroxymethyl)-1-prop-2-ynylcinnolin-4-one
SMILESC#CCn1nc(CO)c(=O)c2cc(Br)ccc21
InChIInChI=1S/C12H9BrN2O2/c1-2-5-15-11-4-3-8(13)6-9(11)12(17)10(7-16)14-15/h1,3-4,6,16H,5,7H2
InChIKeyYKOWIEBRJQNILK-UHFFFAOYSA-N
XLogP1.28
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.12
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

6-Bromo-3-(hydroxyethyl)-1-(prop-2-yn-1-yl)cinnolin-4(1h)-one
CID 154574040
6-bromo-3-(hydroxymethyl)-1H-cinnolin-4-one
CID 177850546
6-Bromo-1-ethyl-4-oxo-1,4-dihydrocinnoline-3-carboxylic acid
CID 12318698
3-(Hydroxymethyl)-1-methylcinnolin-4-one
CID 146273562
7-Bromo-3-(2-hydroxyethyl)-1-propan-2-ylcinnolin-4-one
CID 163204507
7-Bromo-1-ethyl-3-(2-hydroxyethyl)cinnolin-4-one
CID 163218941
7-Bromo-1-cyclopropyl-3-(2-hydroxyethyl)cinnolin-4-one
CID 163218974
6-Bromo-1-methyl-4-oxo-1,4-dihydrocinnoline-3-carboxylic acid
CID 12318697
6-Bromo-4-oxo-1-propyl-1,4-dihydrocinnoline-3-carboxylic acid
CID 12318699

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(hydroxymethyl)-1-prop-2-ynylcinnolin-4-one?
The IUPAC name of 6-bromo-3-(hydroxymethyl)-1-prop-2-ynylcinnolin-4-one (CID 154574019) is 6-bromo-3-(hydroxymethyl)-1-prop-2-ynylcinnolin-4-one.
What is the SMILES notation for 6-bromo-3-(hydroxymethyl)-1-prop-2-ynylcinnolin-4-one?
The canonical SMILES for 6-bromo-3-(hydroxymethyl)-1-prop-2-ynylcinnolin-4-one is C#CCn1nc(CO)c(=O)c2cc(Br)ccc21.
What is the InChIKey of 6-bromo-3-(hydroxymethyl)-1-prop-2-ynylcinnolin-4-one?
The InChIKey is YKOWIEBRJQNILK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2O2/c1-2-5-15-11-4-3-8(13)6-9(11)12(17)10(7-16)14-15/h1,3-4,6,16H,5,7H2.
What are the key properties of 6-bromo-3-(hydroxymethyl)-1-prop-2-ynylcinnolin-4-one?
6-bromo-3-(hydroxymethyl)-1-prop-2-ynylcinnolin-4-one has a molecular weight of 293.12 g/mol, XLogP of 1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(hydroxymethyl)-1-prop-2-ynylcinnolin-4-one is sourced from PubChem (CID 154574019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).