2-(5-bromo-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)pyridine-4-carboxylic acid;nitrous acid

C12H8BrN5O5 — CID 175580611

IUPAC2-(5-bromo-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)pyridine-4-carboxylic acid;nitrous acid
SMILESO=C(O)c1ccnc(-n2cc(Br)c3c(=O)[nH]cnc32)c1.O=NO
InChIInChI=1S/C12H7BrN4O3.HNO2/c13-7-4-17(10-9(7)11(18)16-5-15-10)8-3-6(12(19)20)1-2-14-8;2-1-3/h1-5H,(H,19,20)(H,15,16,18);(H,2,3)
InChIKeyFMWNIWUEZGWKGA-UHFFFAOYSA-N
MW382.13 g/mol
LogP1.71
Rot. Bonds2

About 2-(5-bromo-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)pyridine-4-carboxylic acid;nitrous acid

2-(5-bromo-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)pyridine-4-carboxylic acid;nitrous acid (PubChem CID 175580611) has the molecular formula C12H8BrN5O5 and a molecular weight of 382.13 g/mol. Its IUPAC name is 2-(5-bromo-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)pyridine-4-carboxylic acid;nitrous acid.

Molecular Properties

Compound Name2-(5-bromo-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)pyridine-4-carboxylic acid;nitrous acid
PubChem CID175580611
Molecular FormulaC12H8BrN5O5
Molecular Weight382.13 g/mol
Exact Mass380.97
IUPAC Name2-(5-bromo-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)pyridine-4-carboxylic acid;nitrous acid
SMILESO=C(O)c1ccnc(-n2cc(Br)c3c(=O)[nH]cnc32)c1.O=NO
InChIInChI=1S/C12H7BrN4O3.HNO2/c13-7-4-17(10-9(7)11(18)16-5-15-10)8-3-6(12(19)20)1-2-14-8;2-1-3/h1-5H,(H,19,20)(H,15,16,18);(H,2,3)
InChIKeyFMWNIWUEZGWKGA-UHFFFAOYSA-N
XLogP1.71
TPSA150.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.13
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(5-tert-butyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)pyridine-4-carboxylic acid;nitrous acid
CID 175580452
2-(5-iodo-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)pyridine-4-carboxylic acid;nitrous acid
CID 175580413
2-[4-chloro-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-4-carboxylic acid
CID 175580877
tert-butyl 5-bromo-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-7-carboxylate
CID 137197215
2-[4-methoxy-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-4-carboxylic acid
CID 175580531
2-(2-propan-2-ylimidazol-1-yl)pyridine-4-carboxylic acid
CID 28560964
2-(4-amino-3-methyl-5-nitrosopyrazol-1-yl)pyridine-4-carboxylic acid
CID 155199574
2-(4-methylpiperazin-1-yl)pyridine-4-carboxylic acid
CID 6484238
2-[(2R)-2-ethylpyrrolidin-1-yl]pyridine-4-carboxylic acid
CID 93394486
2-(3-azabicyclo[3.1.0]hexan-3-yl)pyridine-4-carboxylic acid
CID 83832434
4-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)oxy]-3-methoxybenzoic acid
CID 114585615
2-(5-cyclopropyl-3-oxo-1H-pyrazol-2-yl)pyridine-4-carboxylic acid
CID 76901427

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)pyridine-4-carboxylic acid;nitrous acid?
The IUPAC name of 2-(5-bromo-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)pyridine-4-carboxylic acid;nitrous acid (CID 175580611) is 2-(5-bromo-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)pyridine-4-carboxylic acid;nitrous acid.
What is the SMILES notation for 2-(5-bromo-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)pyridine-4-carboxylic acid;nitrous acid?
The canonical SMILES for 2-(5-bromo-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)pyridine-4-carboxylic acid;nitrous acid is O=C(O)c1ccnc(-n2cc(Br)c3c(=O)[nH]cnc32)c1.O=NO.
What is the InChIKey of 2-(5-bromo-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)pyridine-4-carboxylic acid;nitrous acid?
The InChIKey is FMWNIWUEZGWKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrN4O3.HNO2/c13-7-4-17(10-9(7)11(18)16-5-15-10)8-3-6(12(19)20)1-2-14-8;2-1-3/h1-5H,(H,19,20)(H,15,16,18);(H,2,3).
What are the key properties of 2-(5-bromo-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)pyridine-4-carboxylic acid;nitrous acid?
2-(5-bromo-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)pyridine-4-carboxylic acid;nitrous acid has a molecular weight of 382.13 g/mol, XLogP of 1.71, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)pyridine-4-carboxylic acid;nitrous acid is sourced from PubChem (CID 175580611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).