6-bromoimidazo[1,2-a]pyridine-3-carboxylic acid;6-bromo-3-isocyanoimidazo[1,2-a]pyridine;methane

C17H13Br2N5O2 — CID 161388743

IUPAC6-bromoimidazo[1,2-a]pyridine-3-carboxylic acid;6-bromo-3-isocyanoimidazo[1,2-a]pyridine;methane
SMILESC.O=C(O)c1cnc2ccc(Br)cn12.[C-]#[N+]c1cnc2ccc(Br)cn12
InChIInChI=1S/C8H4BrN3.C8H5BrN2O2.CH4/c1-10-8-4-11-7-3-2-6(9)5-12(7)8;9-5-1-2-7-10-3-6(8(12)13)11(7)4-5;/h2-5H;1-4H,(H,12,13);1H4
InChIKeyVSRSQUNYLGUAKU-UHFFFAOYSA-N
MW479.13 g/mol
LogP5.08
Rot. Bonds1

About 6-bromoimidazo[1,2-a]pyridine-3-carboxylic acid;6-bromo-3-isocyanoimidazo[1,2-a]pyridine;methane

6-bromoimidazo[1,2-a]pyridine-3-carboxylic acid;6-bromo-3-isocyanoimidazo[1,2-a]pyridine;methane (PubChem CID 161388743) has the molecular formula C17H13Br2N5O2 and a molecular weight of 479.13 g/mol. Its IUPAC name is 6-bromoimidazo[1,2-a]pyridine-3-carboxylic acid;6-bromo-3-isocyanoimidazo[1,2-a]pyridine;methane.

Molecular Properties

Compound Name6-bromoimidazo[1,2-a]pyridine-3-carboxylic acid;6-bromo-3-isocyanoimidazo[1,2-a]pyridine;methane
PubChem CID161388743
Molecular FormulaC17H13Br2N5O2
Molecular Weight479.13 g/mol
Exact Mass476.94
IUPAC Name6-bromoimidazo[1,2-a]pyridine-3-carboxylic acid;6-bromo-3-isocyanoimidazo[1,2-a]pyridine;methane
SMILESC.O=C(O)c1cnc2ccc(Br)cn12.[C-]#[N+]c1cnc2ccc(Br)cn12
InChIInChI=1S/C8H4BrN3.C8H5BrN2O2.CH4/c1-10-8-4-11-7-3-2-6(9)5-12(7)8;9-5-1-2-7-10-3-6(8(12)13)11(7)4-5;/h2-5H;1-4H,(H,12,13);1H4
InChIKeyVSRSQUNYLGUAKU-UHFFFAOYSA-N
XLogP5.08
TPSA76.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.13
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(6-bromoimidazo[1,2-a]pyridin-3-yl)-(2,6-difluorophenyl)methanone
CID 146674136
6-(difluoromethyl)imidazo[1,2-a]pyridine-3-carboxylic acid
CID 170957612
6-bromoimidazo[1,2-a]pyridine-3-carboxylic acid;6-bromo-N-(3,4,5-trimethoxyphenyl)imidazo[1,2-a]pyridine-3-carboxamide;3,4,5-trimethoxyaniline
CID 161366478
6-ethenyl-3-isocyanoimidazo[1,2-a]pyridine
CID 140737263
ethane;methyl N-[(6-bromoimidazo[1,2-a]pyridine-3-carbonyl)amino]carbamodithioate
CID 91175246
6-(3-oxobutyl)imidazo[1,2-a]pyridine-3-carboxylic acid
CID 71280499
3-amino-7-bromopyrido[1,2-a]pyrimidin-4-one
CID 83898748
6,7-dichloroimidazo[1,2-a]pyridine-3-carboxylic acid
CID 165459484
7-bromo-3-chloropyrido[1,2-a]pyrimidin-4-one
CID 84709899
6-bromo-N-[3-(2-oxopyrrolidin-1-yl)propyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 90094755
ethyl 3-bromopyrrolo[1,2-a]pyrimidine-6-carboxylate
CID 135393217
(6-bromoimidazo[1,2-a]pyridin-3-yl)-phenylmethanol
CID 129053974

Frequently Asked Questions

What is the IUPAC name of 6-bromoimidazo[1,2-a]pyridine-3-carboxylic acid;6-bromo-3-isocyanoimidazo[1,2-a]pyridine;methane?
The IUPAC name of 6-bromoimidazo[1,2-a]pyridine-3-carboxylic acid;6-bromo-3-isocyanoimidazo[1,2-a]pyridine;methane (CID 161388743) is 6-bromoimidazo[1,2-a]pyridine-3-carboxylic acid;6-bromo-3-isocyanoimidazo[1,2-a]pyridine;methane.
What is the SMILES notation for 6-bromoimidazo[1,2-a]pyridine-3-carboxylic acid;6-bromo-3-isocyanoimidazo[1,2-a]pyridine;methane?
The canonical SMILES for 6-bromoimidazo[1,2-a]pyridine-3-carboxylic acid;6-bromo-3-isocyanoimidazo[1,2-a]pyridine;methane is C.O=C(O)c1cnc2ccc(Br)cn12.[C-]#[N+]c1cnc2ccc(Br)cn12.
What is the InChIKey of 6-bromoimidazo[1,2-a]pyridine-3-carboxylic acid;6-bromo-3-isocyanoimidazo[1,2-a]pyridine;methane?
The InChIKey is VSRSQUNYLGUAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrN3.C8H5BrN2O2.CH4/c1-10-8-4-11-7-3-2-6(9)5-12(7)8;9-5-1-2-7-10-3-6(8(12)13)11(7)4-5;/h2-5H;1-4H,(H,12,13);1H4.
What are the key properties of 6-bromoimidazo[1,2-a]pyridine-3-carboxylic acid;6-bromo-3-isocyanoimidazo[1,2-a]pyridine;methane?
6-bromoimidazo[1,2-a]pyridine-3-carboxylic acid;6-bromo-3-isocyanoimidazo[1,2-a]pyridine;methane has a molecular weight of 479.13 g/mol, XLogP of 5.08, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromoimidazo[1,2-a]pyridine-3-carboxylic acid;6-bromo-3-isocyanoimidazo[1,2-a]pyridine;methane is sourced from PubChem (CID 161388743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).