3-iodo-1-(2-methoxyethyl)-4-nitropyrrolo[2,3-b]pyridine

C10H10IN3O3 — CID 146025571

IUPAC3-iodo-1-(2-methoxyethyl)-4-nitropyrrolo[2,3-b]pyridine
SMILESCOCCn1cc(I)c2c([N+](=O)[O-])ccnc21
InChIInChI=1S/C10H10IN3O3/c1-17-5-4-13-6-7(11)9-8(14(15)16)2-3-12-10(9)13/h2-3,6H,4-5H2,1H3
InChIKeyDBVPTLQKQJQUBF-UHFFFAOYSA-N
MW347.11 g/mol
LogP2.20
Rot. Bonds4

About 3-iodo-1-(2-methoxyethyl)-4-nitropyrrolo[2,3-b]pyridine

3-iodo-1-(2-methoxyethyl)-4-nitropyrrolo[2,3-b]pyridine (PubChem CID 146025571) has the molecular formula C10H10IN3O3 and a molecular weight of 347.11 g/mol. Its IUPAC name is 3-iodo-1-(2-methoxyethyl)-4-nitropyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-iodo-1-(2-methoxyethyl)-4-nitropyrrolo[2,3-b]pyridine
PubChem CID146025571
Molecular FormulaC10H10IN3O3
Molecular Weight347.11 g/mol
Exact Mass346.98
IUPAC Name3-iodo-1-(2-methoxyethyl)-4-nitropyrrolo[2,3-b]pyridine
SMILESCOCCn1cc(I)c2c([N+](=O)[O-])ccnc21
InChIInChI=1S/C10H10IN3O3/c1-17-5-4-13-6-7(11)9-8(14(15)16)2-3-12-10(9)13/h2-3,6H,4-5H2,1H3
InChIKeyDBVPTLQKQJQUBF-UHFFFAOYSA-N
XLogP2.20
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.11
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-iodo-1-(2-methoxyethyl)-4-nitropyrrolo[2,3-b]pyridine?
The IUPAC name of 3-iodo-1-(2-methoxyethyl)-4-nitropyrrolo[2,3-b]pyridine (CID 146025571) is 3-iodo-1-(2-methoxyethyl)-4-nitropyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-iodo-1-(2-methoxyethyl)-4-nitropyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-iodo-1-(2-methoxyethyl)-4-nitropyrrolo[2,3-b]pyridine is COCCn1cc(I)c2c([N+](=O)[O-])ccnc21.
What is the InChIKey of 3-iodo-1-(2-methoxyethyl)-4-nitropyrrolo[2,3-b]pyridine?
The InChIKey is DBVPTLQKQJQUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10IN3O3/c1-17-5-4-13-6-7(11)9-8(14(15)16)2-3-12-10(9)13/h2-3,6H,4-5H2,1H3.
What are the key properties of 3-iodo-1-(2-methoxyethyl)-4-nitropyrrolo[2,3-b]pyridine?
3-iodo-1-(2-methoxyethyl)-4-nitropyrrolo[2,3-b]pyridine has a molecular weight of 347.11 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-1-(2-methoxyethyl)-4-nitropyrrolo[2,3-b]pyridine is sourced from PubChem (CID 146025571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).