5-(1,4-diazepan-1-yl)-2-iodopyridin-3-ol;hydrochloride

C10H15ClIN3O — CID 11573964

IUPAC5-(1,4-diazepan-1-yl)-2-iodopyridin-3-ol;hydrochloride
SMILESCl.Oc1cc(N2CCCNCC2)cnc1I
InChIInChI=1S/C10H14IN3O.ClH/c11-10-9(15)6-8(7-13-10)14-4-1-2-12-3-5-14;/h6-7,12,15H,1-5H2;1H
InChIKeyJYVVWNKQMFTIMU-UHFFFAOYSA-N
MW355.61 g/mol
LogP1.61
Rot. Bonds1

About 5-(1,4-diazepan-1-yl)-2-iodopyridin-3-ol;hydrochloride

5-(1,4-diazepan-1-yl)-2-iodopyridin-3-ol;hydrochloride (PubChem CID 11573964) has the molecular formula C10H15ClIN3O and a molecular weight of 355.61 g/mol. Its IUPAC name is 5-(1,4-diazepan-1-yl)-2-iodopyridin-3-ol;hydrochloride.

Molecular Properties

Compound Name5-(1,4-diazepan-1-yl)-2-iodopyridin-3-ol;hydrochloride
PubChem CID11573964
Molecular FormulaC10H15ClIN3O
Molecular Weight355.61 g/mol
Exact Mass354.99
IUPAC Name5-(1,4-diazepan-1-yl)-2-iodopyridin-3-ol;hydrochloride
SMILESCl.Oc1cc(N2CCCNCC2)cnc1I
InChIInChI=1S/C10H14IN3O.ClH/c11-10-9(15)6-8(7-13-10)14-4-1-2-12-3-5-14;/h6-7,12,15H,1-5H2;1H
InChIKeyJYVVWNKQMFTIMU-UHFFFAOYSA-N
XLogP1.61
TPSA48.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.61
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(5-ethyl-6-iodo-3-pyridinyl)-1,4-diazepane
CID 22053478
1-(5-ethenoxy-6-iodo-3-pyridinyl)-1,4-diazepane
CID 22053512
5-(1,4-diazepan-1-yl)pyridin-3-ol
CID 10559695
1-(6-fluoro-3-pyridinyl)-1,4-diazepane
CID 45116239
1-(6-bromo-3-pyridinyl)-1,4-diazepane
CID 10131290
1-(6-bromo-5-ethyl-3-pyridinyl)-1,4-diazepane
CID 54223601
1-(6-bromo-5-chloro-3-pyridinyl)-1,4-diazepane;(E)-but-2-enedioic acid
CID 11589548
1-(5-ethoxy-6-fluoro-3-pyridinyl)-1,4-diazepane
CID 22053530
1-(6-bromo-5-prop-1-ynyl-3-pyridinyl)-1,4-diazepane
CID 22053404
4-(1,4-diazepan-1-yl)pyridine-2-carboxylic acid
CID 61402818
1-(5-but-2-enyl-6-chloro-3-pyridinyl)-1,4-diazepane
CID 173179920
(E)-but-2-enedioic acid;1-(5-chloro-3-pyridinyl)-1,4-diazepane
CID 131725809

Frequently Asked Questions

What is the IUPAC name of 5-(1,4-diazepan-1-yl)-2-iodopyridin-3-ol;hydrochloride?
The IUPAC name of 5-(1,4-diazepan-1-yl)-2-iodopyridin-3-ol;hydrochloride (CID 11573964) is 5-(1,4-diazepan-1-yl)-2-iodopyridin-3-ol;hydrochloride.
What is the SMILES notation for 5-(1,4-diazepan-1-yl)-2-iodopyridin-3-ol;hydrochloride?
The canonical SMILES for 5-(1,4-diazepan-1-yl)-2-iodopyridin-3-ol;hydrochloride is Cl.Oc1cc(N2CCCNCC2)cnc1I.
What is the InChIKey of 5-(1,4-diazepan-1-yl)-2-iodopyridin-3-ol;hydrochloride?
The InChIKey is JYVVWNKQMFTIMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14IN3O.ClH/c11-10-9(15)6-8(7-13-10)14-4-1-2-12-3-5-14;/h6-7,12,15H,1-5H2;1H.
What are the key properties of 5-(1,4-diazepan-1-yl)-2-iodopyridin-3-ol;hydrochloride?
5-(1,4-diazepan-1-yl)-2-iodopyridin-3-ol;hydrochloride has a molecular weight of 355.61 g/mol, XLogP of 1.61, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,4-diazepan-1-yl)-2-iodopyridin-3-ol;hydrochloride is sourced from PubChem (CID 11573964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).