(4-bromophenyl)-(2-hydroxy-[1,3]oxazolo[3,2-a]pyridin-4-ium-3-yl)methanone

C14H9BrNO3+ — CID 30116029

IUPAC(4-bromophenyl)-(2-hydroxy-[1,3]oxazolo[3,2-a]pyridin-4-ium-3-yl)methanone
SMILESO=C(c1ccc(Br)cc1)c1c(O)oc2cccc[n+]12
InChIInChI=1S/C14H8BrNO3/c15-10-6-4-9(5-7-10)13(17)12-14(18)19-11-3-1-2-8-16(11)12/h1-8H/p+1
InChIKeyNQCOXVSZIBXZIP-UHFFFAOYSA-O
MW319.13 g/mol
LogP2.72
Rot. Bonds2

About (4-bromophenyl)-(2-hydroxy-[1,3]oxazolo[3,2-a]pyridin-4-ium-3-yl)methanone

(4-bromophenyl)-(2-hydroxy-[1,3]oxazolo[3,2-a]pyridin-4-ium-3-yl)methanone (PubChem CID 30116029) has the molecular formula C14H9BrNO3+ and a molecular weight of 319.13 g/mol. Its IUPAC name is (4-bromophenyl)-(2-hydroxy-[1,3]oxazolo[3,2-a]pyridin-4-ium-3-yl)methanone.

Molecular Properties

Compound Name(4-bromophenyl)-(2-hydroxy-[1,3]oxazolo[3,2-a]pyridin-4-ium-3-yl)methanone
PubChem CID30116029
Molecular FormulaC14H9BrNO3+
Molecular Weight319.13 g/mol
Exact Mass317.98
IUPAC Name(4-bromophenyl)-(2-hydroxy-[1,3]oxazolo[3,2-a]pyridin-4-ium-3-yl)methanone
SMILESO=C(c1ccc(Br)cc1)c1c(O)oc2cccc[n+]12
InChIInChI=1S/C14H8BrNO3/c15-10-6-4-9(5-7-10)13(17)12-14(18)19-11-3-1-2-8-16(11)12/h1-8H/p+1
InChIKeyNQCOXVSZIBXZIP-UHFFFAOYSA-O
XLogP2.72
TPSA54.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.13
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(4-bromophenyl)-(2-hydroxy-1-benzofuran-3-yl)methanone
CID 137124147
3-(2-chloroacetyl)-[1,3]oxazolo[3,2-a]pyridin-4-ium-2-olate
CID 3256385
[4-[2-(4-bromophenoxy)ethoxy]phenyl]-phenylmethanone
CID 7717760
(4-bromophenyl)-(4-phenoxyphenyl)methanone
CID 139928353
(4-bromophenyl)-(3-hydroxy-5-methylfuran-2-yl)methanone
CID 136882732
(4-bromophenyl)-(1-methylpyridin-1-ium-4-yl)methanone tetrafluoroborate
CID 11783436
(4-bromophenyl)-[2-(4-bromophenyl)phenyl]methanone
CID 141419819
(4-bromophenyl)-phenylmethanone;but-2-yne;methanethiol
CID 142477288
(4-bromophenyl)-(3,4-dihydroxyphenyl)methanone
CID 23509276
[5-(4-bromobenzoyl)naphthalen-1-yl]-(4-bromophenyl)methanone
CID 19777087
1-(4-bromophenyl)-2-(2-chloropyridin-1-ium-1-yl)ethanone
CID 3755986
4-bromo-N-(4-bromobenzoyl)-N-pyridin-2-ylbenzamide
CID 3748947

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-(2-hydroxy-[1,3]oxazolo[3,2-a]pyridin-4-ium-3-yl)methanone?
The IUPAC name of (4-bromophenyl)-(2-hydroxy-[1,3]oxazolo[3,2-a]pyridin-4-ium-3-yl)methanone (CID 30116029) is (4-bromophenyl)-(2-hydroxy-[1,3]oxazolo[3,2-a]pyridin-4-ium-3-yl)methanone.
What is the SMILES notation for (4-bromophenyl)-(2-hydroxy-[1,3]oxazolo[3,2-a]pyridin-4-ium-3-yl)methanone?
The canonical SMILES for (4-bromophenyl)-(2-hydroxy-[1,3]oxazolo[3,2-a]pyridin-4-ium-3-yl)methanone is O=C(c1ccc(Br)cc1)c1c(O)oc2cccc[n+]12.
What is the InChIKey of (4-bromophenyl)-(2-hydroxy-[1,3]oxazolo[3,2-a]pyridin-4-ium-3-yl)methanone?
The InChIKey is NQCOXVSZIBXZIP-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H8BrNO3/c15-10-6-4-9(5-7-10)13(17)12-14(18)19-11-3-1-2-8-16(11)12/h1-8H/p+1.
What are the key properties of (4-bromophenyl)-(2-hydroxy-[1,3]oxazolo[3,2-a]pyridin-4-ium-3-yl)methanone?
(4-bromophenyl)-(2-hydroxy-[1,3]oxazolo[3,2-a]pyridin-4-ium-3-yl)methanone has a molecular weight of 319.13 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-(2-hydroxy-[1,3]oxazolo[3,2-a]pyridin-4-ium-3-yl)methanone is sourced from PubChem (CID 30116029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).