1-(iodomethylamino)-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol

C8H13IN4O3 — CID 67790834

IUPAC1-(iodomethylamino)-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol
SMILESCc1ncc([N+](=O)[O-])n1CC(O)CNCI
InChIInChI=1S/C8H13IN4O3/c1-6-11-3-8(13(15)16)12(6)4-7(14)2-10-5-9/h3,7,10,14H,2,4-5H2,1H3
InChIKeyPVUJQVUERUJUTD-UHFFFAOYSA-N
MW340.12 g/mol
LogP0.44
Rot. Bonds6

About 1-(iodomethylamino)-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol

1-(iodomethylamino)-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol (PubChem CID 67790834) has the molecular formula C8H13IN4O3 and a molecular weight of 340.12 g/mol. Its IUPAC name is 1-(iodomethylamino)-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-(iodomethylamino)-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol
PubChem CID67790834
Molecular FormulaC8H13IN4O3
Molecular Weight340.12 g/mol
Exact Mass340.00
IUPAC Name1-(iodomethylamino)-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol
SMILESCc1ncc([N+](=O)[O-])n1CC(O)CNCI
InChIInChI=1S/C8H13IN4O3/c1-6-11-3-8(13(15)16)12(6)4-7(14)2-10-5-9/h3,7,10,14H,2,4-5H2,1H3
InChIKeyPVUJQVUERUJUTD-UHFFFAOYSA-N
XLogP0.44
TPSA93.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.12
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2-hydroxyethylamino)-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol
CID 146014908
(2R)-3-(2-methyl-5-nitroimidazol-1-yl)propane-1,2-diol
CID 86310263
calcium;1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol;hydride
CID 175230485
1-(dipropylamino)-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol
CID 11300601
1-(2-methyl-5-nitroimidazol-1-yl)-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 134130579
1-(4-bromophenyl)sulfanyl-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol
CID 166283473
1-(2,6-dichlorophenoxy)-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol
CID 109411147
2-(2-methyl-5-nitroimidazol-1-yl)ethanol
CID 87813191
2-(2-methyl-5-nitroimidazol-1-yl)acetaldehyde
CID 11105771
2-(2-methyl-5-nitroimidazol-1-yl)ethanol
CID 173359449
ethyl 4-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]piperazine-1-carboxylate
CID 134131516
trimethyl-[1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yloxy]silane
CID 71324115

Frequently Asked Questions

What is the IUPAC name of 1-(iodomethylamino)-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol?
The IUPAC name of 1-(iodomethylamino)-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol (CID 67790834) is 1-(iodomethylamino)-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol.
What is the SMILES notation for 1-(iodomethylamino)-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol?
The canonical SMILES for 1-(iodomethylamino)-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol is Cc1ncc([N+](=O)[O-])n1CC(O)CNCI.
What is the InChIKey of 1-(iodomethylamino)-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol?
The InChIKey is PVUJQVUERUJUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13IN4O3/c1-6-11-3-8(13(15)16)12(6)4-7(14)2-10-5-9/h3,7,10,14H,2,4-5H2,1H3.
What are the key properties of 1-(iodomethylamino)-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol?
1-(iodomethylamino)-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol has a molecular weight of 340.12 g/mol, XLogP of 0.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(iodomethylamino)-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol is sourced from PubChem (CID 67790834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).