5-bromo-3-nitro-1H-pyrrolo[2,3-b]pyridine;5-bromo-1H-pyrrolo[2,3-b]pyridine

C14H9Br2N5O2 — CID 159643879

IUPAC5-bromo-3-nitro-1H-pyrrolo[2,3-b]pyridine;5-bromo-1H-pyrrolo[2,3-b]pyridine
SMILESBrc1cnc2[nH]ccc2c1.O=[N+]([O-])c1c[nH]c2ncc(Br)cc12
InChIInChI=1S/C7H4BrN3O2.C7H5BrN2/c8-4-1-5-6(11(12)13)3-10-7(5)9-2-4;8-6-3-5-1-2-9-7(5)10-4-6/h1-3H,(H,9,10);1-4H,(H,9,10)
InChIKeyMQRYRDQQGQZMNA-UHFFFAOYSA-N
MW439.07 g/mol
LogP4.56
Rot. Bonds1

About 5-bromo-3-nitro-1H-pyrrolo[2,3-b]pyridine;5-bromo-1H-pyrrolo[2,3-b]pyridine

5-bromo-3-nitro-1H-pyrrolo[2,3-b]pyridine;5-bromo-1H-pyrrolo[2,3-b]pyridine (PubChem CID 159643879) has the molecular formula C14H9Br2N5O2 and a molecular weight of 439.07 g/mol. Its IUPAC name is 5-bromo-3-nitro-1H-pyrrolo[2,3-b]pyridine;5-bromo-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-bromo-3-nitro-1H-pyrrolo[2,3-b]pyridine;5-bromo-1H-pyrrolo[2,3-b]pyridine
PubChem CID159643879
Molecular FormulaC14H9Br2N5O2
Molecular Weight439.07 g/mol
Exact Mass436.91
IUPAC Name5-bromo-3-nitro-1H-pyrrolo[2,3-b]pyridine;5-bromo-1H-pyrrolo[2,3-b]pyridine
SMILESBrc1cnc2[nH]ccc2c1.O=[N+]([O-])c1c[nH]c2ncc(Br)cc12
InChIInChI=1S/C7H4BrN3O2.C7H5BrN2/c8-4-1-5-6(11(12)13)3-10-7(5)9-2-4;8-6-3-5-1-2-9-7(5)10-4-6/h1-3H,(H,9,10);1-4H,(H,9,10)
InChIKeyMQRYRDQQGQZMNA-UHFFFAOYSA-N
XLogP4.56
TPSA100.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.07
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Related Compounds

N-(3-bromophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 57045449
6-N-[2-[[4-(2-bromophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine
CID 59648933
6-N-[2-[[4-(2-bromo-4-methylphenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine
CID 60032933
6-N-[2-[[4-(2-bromo-4-fluorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine
CID 60032939
4-[1-[(4-bromophenyl)methyl]-5-methyltriazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 168070161
(R)-N-(1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl)-5-bromo-N-methylpyridin-2-amine
CID 66765983
5-bromo-2-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-carbonitrile
CID 68027263
N,4-dimethyl-5-nitro-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyridin-2-amine
CID 68027264
5-nitro-6-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-carbonitrile
CID 77395469
6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-5-nitropyridine-3-carbonitrile
CID 89743494
N-methyl-5-nitro-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyridin-2-amine
CID 89743497
5-bromo-6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-carbonitrile
CID 89743500

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-nitro-1H-pyrrolo[2,3-b]pyridine;5-bromo-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 5-bromo-3-nitro-1H-pyrrolo[2,3-b]pyridine;5-bromo-1H-pyrrolo[2,3-b]pyridine (CID 159643879) is 5-bromo-3-nitro-1H-pyrrolo[2,3-b]pyridine;5-bromo-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 5-bromo-3-nitro-1H-pyrrolo[2,3-b]pyridine;5-bromo-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 5-bromo-3-nitro-1H-pyrrolo[2,3-b]pyridine;5-bromo-1H-pyrrolo[2,3-b]pyridine is Brc1cnc2[nH]ccc2c1.O=[N+]([O-])c1c[nH]c2ncc(Br)cc12.
What is the InChIKey of 5-bromo-3-nitro-1H-pyrrolo[2,3-b]pyridine;5-bromo-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is MQRYRDQQGQZMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrN3O2.C7H5BrN2/c8-4-1-5-6(11(12)13)3-10-7(5)9-2-4;8-6-3-5-1-2-9-7(5)10-4-6/h1-3H,(H,9,10);1-4H,(H,9,10).
What are the key properties of 5-bromo-3-nitro-1H-pyrrolo[2,3-b]pyridine;5-bromo-1H-pyrrolo[2,3-b]pyridine?
5-bromo-3-nitro-1H-pyrrolo[2,3-b]pyridine;5-bromo-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 439.07 g/mol, XLogP of 4.56, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-nitro-1H-pyrrolo[2,3-b]pyridine;5-bromo-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 159643879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).