N-(1λ3,2-iodoxiran-1-yl)-N-[6-(propylamino)-3-pyridinyl]hydroxylamine

C9H14IN3O2 — CID 143103394

IUPACN-(1λ3,2-iodoxiran-1-yl)-N-[6-(propylamino)-3-pyridinyl]hydroxylamine
SMILESCCCNc1ccc(N(O)I2CO2)cn1
InChIInChI=1S/C9H14IN3O2/c1-2-5-11-9-4-3-8(6-12-9)13(14)10-7-15-10/h3-4,6,14H,2,5,7H2,1H3,(H,11,12)
InChIKeyPYROTPPCMFNYLJ-UHFFFAOYSA-N
MW323.13 g/mol
LogP2.42
Rot. Bonds5

About N-(1λ3,2-iodoxiran-1-yl)-N-[6-(propylamino)-3-pyridinyl]hydroxylamine

N-(1λ3,2-iodoxiran-1-yl)-N-[6-(propylamino)-3-pyridinyl]hydroxylamine (PubChem CID 143103394) has the molecular formula C9H14IN3O2 and a molecular weight of 323.13 g/mol. Its IUPAC name is N-(1λ3,2-iodoxiran-1-yl)-N-[6-(propylamino)-3-pyridinyl]hydroxylamine.

Molecular Properties

Compound NameN-(1λ3,2-iodoxiran-1-yl)-N-[6-(propylamino)-3-pyridinyl]hydroxylamine
PubChem CID143103394
Molecular FormulaC9H14IN3O2
Molecular Weight323.13 g/mol
Exact Mass323.01
IUPAC NameN-(1λ3,2-iodoxiran-1-yl)-N-[6-(propylamino)-3-pyridinyl]hydroxylamine
SMILESCCCNc1ccc(N(O)I2CO2)cn1
InChIInChI=1S/C9H14IN3O2/c1-2-5-11-9-4-3-8(6-12-9)13(14)10-7-15-10/h3-4,6,14H,2,5,7H2,1H3,(H,11,12)
InChIKeyPYROTPPCMFNYLJ-UHFFFAOYSA-N
XLogP2.42
TPSA60.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.13
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

5-N-ethyl-2-N-propylpyridine-2,5-diamine
CID 82104306
N-[6-[2-(methylamino)ethylamino]-3-pyridinyl]-N-oxidohydroxylamine
CID 163883943
5-methoxy-N-propylpyridin-2-amine
CID 106503925
(1R)-1-[6-(propylamino)-3-pyridinyl]ethanol
CID 124502793
[6-(propylamino)-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 60722911
N-[6-(propylamino)-3-pyridinyl]cyclopropanecarboxamide
CID 113009028
azepan-1-yl-[6-(propylamino)-3-pyridinyl]methanone
CID 62172577
N-methyl-6-(propylamino)-N-(2-pyrrolidin-1-ylethyl)pyridine-3-carboxamide
CID 63208830
N',N'-dimethyl-6-(propylamino)pyridine-3-carbohydrazide
CID 83024179
5-(3,4-dihydro-2H-pyrrol-5-yl)-N-propylpyridin-2-amine
CID 102540088
5-(difluoromethyl)-N-propylpyridin-2-amine
CID 130559266
5-[(dipropylamino)methyl]-N-propylpyridin-2-amine
CID 62183383

Frequently Asked Questions

What is the IUPAC name of N-(1λ3,2-iodoxiran-1-yl)-N-[6-(propylamino)-3-pyridinyl]hydroxylamine?
The IUPAC name of N-(1λ3,2-iodoxiran-1-yl)-N-[6-(propylamino)-3-pyridinyl]hydroxylamine (CID 143103394) is N-(1λ3,2-iodoxiran-1-yl)-N-[6-(propylamino)-3-pyridinyl]hydroxylamine.
What is the SMILES notation for N-(1λ3,2-iodoxiran-1-yl)-N-[6-(propylamino)-3-pyridinyl]hydroxylamine?
The canonical SMILES for N-(1λ3,2-iodoxiran-1-yl)-N-[6-(propylamino)-3-pyridinyl]hydroxylamine is CCCNc1ccc(N(O)I2CO2)cn1.
What is the InChIKey of N-(1λ3,2-iodoxiran-1-yl)-N-[6-(propylamino)-3-pyridinyl]hydroxylamine?
The InChIKey is PYROTPPCMFNYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14IN3O2/c1-2-5-11-9-4-3-8(6-12-9)13(14)10-7-15-10/h3-4,6,14H,2,5,7H2,1H3,(H,11,12).
What are the key properties of N-(1λ3,2-iodoxiran-1-yl)-N-[6-(propylamino)-3-pyridinyl]hydroxylamine?
N-(1λ3,2-iodoxiran-1-yl)-N-[6-(propylamino)-3-pyridinyl]hydroxylamine has a molecular weight of 323.13 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1λ3,2-iodoxiran-1-yl)-N-[6-(propylamino)-3-pyridinyl]hydroxylamine is sourced from PubChem (CID 143103394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).