6-bromo-1-hydroxy-4-imino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

C7H4BrN5O — CID 136500937

IUPAC6-bromo-1-hydroxy-4-imino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILES[H]/N=c1\ncn(O)c2[nH]c(Br)c(C#N)c12
InChIInChI=1S/C7H4BrN5O/c8-5-3(1-9)4-6(10)11-2-13(14)7(4)12-5/h2,10,12,14H/b10-6-
InChIKeyPNZDXVCSYDMXRI-POHAHGRESA-N
MW254.05 g/mol
LogP0.72
Rot. Bonds

About 6-bromo-1-hydroxy-4-imino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

6-bromo-1-hydroxy-4-imino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (PubChem CID 136500937) has the molecular formula C7H4BrN5O and a molecular weight of 254.05 g/mol. Its IUPAC name is 6-bromo-1-hydroxy-4-imino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name6-bromo-1-hydroxy-4-imino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
PubChem CID136500937
Molecular FormulaC7H4BrN5O
Molecular Weight254.05 g/mol
Exact Mass252.96
IUPAC Name6-bromo-1-hydroxy-4-imino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILES[H]/N=c1\ncn(O)c2[nH]c(Br)c(C#N)c12
InChIInChI=1S/C7H4BrN5O/c8-5-3(1-9)4-6(10)11-2-13(14)7(4)12-5/h2,10,12,14H/b10-6-
InChIKeyPNZDXVCSYDMXRI-POHAHGRESA-N
XLogP0.72
TPSA101.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.05
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-hydroxy-4-imino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The IUPAC name of 6-bromo-1-hydroxy-4-imino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (CID 136500937) is 6-bromo-1-hydroxy-4-imino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.
What is the SMILES notation for 6-bromo-1-hydroxy-4-imino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The canonical SMILES for 6-bromo-1-hydroxy-4-imino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is [H]/N=c1\ncn(O)c2[nH]c(Br)c(C#N)c12.
What is the InChIKey of 6-bromo-1-hydroxy-4-imino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The InChIKey is PNZDXVCSYDMXRI-POHAHGRESA-N. The full InChI is InChI=1S/C7H4BrN5O/c8-5-3(1-9)4-6(10)11-2-13(14)7(4)12-5/h2,10,12,14H/b10-6-.
What are the key properties of 6-bromo-1-hydroxy-4-imino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
6-bromo-1-hydroxy-4-imino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile has a molecular weight of 254.05 g/mol, XLogP of 0.72, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-hydroxy-4-imino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 136500937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).