2-chloro-4-(oxan-2-ylamino)pyridine-3-carboximidoyl bromide

C11H13BrClN3O — CID 177026996

IUPAC2-chloro-4-(oxan-2-ylamino)pyridine-3-carboximidoyl bromide
SMILES[H]/N=C(\Br)c1c(NC2CCCCO2)ccnc1Cl
InChIInChI=1S/C11H13BrClN3O/c12-10(14)9-7(4-5-15-11(9)13)16-8-3-1-2-6-17-8/h4-5,8,14H,1-3,6H2,(H,15,16)/b14-10-
InChIKeyYOJKOOJGIAYOFJ-UVTDQMKNSA-N
MW318.60 g/mol
LogP3.39
Rot. Bonds3

About 2-chloro-4-(oxan-2-ylamino)pyridine-3-carboximidoyl bromide

2-chloro-4-(oxan-2-ylamino)pyridine-3-carboximidoyl bromide (PubChem CID 177026996) has the molecular formula C11H13BrClN3O and a molecular weight of 318.60 g/mol. Its IUPAC name is 2-chloro-4-(oxan-2-ylamino)pyridine-3-carboximidoyl bromide.

Molecular Properties

Compound Name2-chloro-4-(oxan-2-ylamino)pyridine-3-carboximidoyl bromide
PubChem CID177026996
Molecular FormulaC11H13BrClN3O
Molecular Weight318.60 g/mol
Exact Mass316.99
IUPAC Name2-chloro-4-(oxan-2-ylamino)pyridine-3-carboximidoyl bromide
SMILES[H]/N=C(\Br)c1c(NC2CCCCO2)ccnc1Cl
InChIInChI=1S/C11H13BrClN3O/c12-10(14)9-7(4-5-15-11(9)13)16-8-3-1-2-6-17-8/h4-5,8,14H,1-3,6H2,(H,15,16)/b14-10-
InChIKeyYOJKOOJGIAYOFJ-UVTDQMKNSA-N
XLogP3.39
TPSA58.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.60
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-(2-chlorophenyl)oxan-2-amine
CID 130014213
3-hydroxy-2-methoxy-6-(oxan-2-ylamino)benzenecarboximidoyl iodide
CID 167156062
2-chloro-4-(cyclopropylamino)pyridine-3-carboxylic acid
CID 162349097
5-amino-2-(oxan-2-ylamino)benzenecarboximidoyl fluoride
CID 155792021
4-imino-3-methyl-4-[2-(oxan-2-ylamino)phenyl]but-2-enoic acid
CID 163561195
N-(3-bromo-2-methanimidoyl-4-methylphenyl)oxan-2-amine
CID 177026949
(Z)-3-(oxan-2-ylamino)prop-2-enimidoyl bromide
CID 170151012
2-chloro-5-methanimidoyl-6-methyl-N-(oxan-2-yl)pyrimidin-4-amine
CID 143794618
N-[2-(6-chloropyridine-3-carboximidoyl)-4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]oxan-2-amine
CID 167155914
4-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-(oxan-2-ylamino)benzenecarboximidoyl]-N-(2-methoxyethyl)pyridin-2-amine
CID 167291024
1-N,4-N-bis(oxolan-2-yl)benzene-1,4-diamine
CID 70173345
4-chloro-1-[(2R)-oxan-2-yl]pyrazolo[4,5-c]pyridine
CID 129373246

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(oxan-2-ylamino)pyridine-3-carboximidoyl bromide?
The IUPAC name of 2-chloro-4-(oxan-2-ylamino)pyridine-3-carboximidoyl bromide (CID 177026996) is 2-chloro-4-(oxan-2-ylamino)pyridine-3-carboximidoyl bromide.
What is the SMILES notation for 2-chloro-4-(oxan-2-ylamino)pyridine-3-carboximidoyl bromide?
The canonical SMILES for 2-chloro-4-(oxan-2-ylamino)pyridine-3-carboximidoyl bromide is [H]/N=C(\Br)c1c(NC2CCCCO2)ccnc1Cl.
What is the InChIKey of 2-chloro-4-(oxan-2-ylamino)pyridine-3-carboximidoyl bromide?
The InChIKey is YOJKOOJGIAYOFJ-UVTDQMKNSA-N. The full InChI is InChI=1S/C11H13BrClN3O/c12-10(14)9-7(4-5-15-11(9)13)16-8-3-1-2-6-17-8/h4-5,8,14H,1-3,6H2,(H,15,16)/b14-10-.
What are the key properties of 2-chloro-4-(oxan-2-ylamino)pyridine-3-carboximidoyl bromide?
2-chloro-4-(oxan-2-ylamino)pyridine-3-carboximidoyl bromide has a molecular weight of 318.60 g/mol, XLogP of 3.39, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(oxan-2-ylamino)pyridine-3-carboximidoyl bromide is sourced from PubChem (CID 177026996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).