1-(but-3-ynylamino)-3-(2-nitroimidazol-1-yl)propan-2-ol

C10H14N4O3 — CID 59559006

IUPAC1-(but-3-ynylamino)-3-(2-nitroimidazol-1-yl)propan-2-ol
SMILESC#CCCNCC(O)Cn1ccnc1[N+](=O)[O-]
InChIInChI=1S/C10H14N4O3/c1-2-3-4-11-7-9(15)8-13-6-5-12-10(13)14(16)17/h1,5-6,9,11,15H,3-4,7-8H2
InChIKeyMXRYPRVQEKROOX-UHFFFAOYSA-N
MW238.25 g/mol
LogP-0.23
Rot. Bonds7

About 1-(but-3-ynylamino)-3-(2-nitroimidazol-1-yl)propan-2-ol

1-(but-3-ynylamino)-3-(2-nitroimidazol-1-yl)propan-2-ol (PubChem CID 59559006) has the molecular formula C10H14N4O3 and a molecular weight of 238.25 g/mol. Its IUPAC name is 1-(but-3-ynylamino)-3-(2-nitroimidazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-(but-3-ynylamino)-3-(2-nitroimidazol-1-yl)propan-2-ol
PubChem CID59559006
Molecular FormulaC10H14N4O3
Molecular Weight238.25 g/mol
Exact Mass238.11
IUPAC Name1-(but-3-ynylamino)-3-(2-nitroimidazol-1-yl)propan-2-ol
SMILESC#CCCNCC(O)Cn1ccnc1[N+](=O)[O-]
InChIInChI=1S/C10H14N4O3/c1-2-3-4-11-7-9(15)8-13-6-5-12-10(13)14(16)17/h1,5-6,9,11,15H,3-4,7-8H2
InChIKeyMXRYPRVQEKROOX-UHFFFAOYSA-N
XLogP-0.23
TPSA93.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.25
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-(2-nitroimidazol-1-yl)propane-1,2-diol
CID 76966824
tert-butyl N-[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]carbamate
CID 18929152
N-[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]but-2-ynamide
CID 102361039
1-[(1-chloro-2-methylpropan-2-yl)amino]-3-(2-nitroimidazol-1-yl)propan-2-ol;hydrochloride
CID 14621569
(2S)-1-(aziridin-1-yl)-3-(2-nitroimidazol-1-yl)propan-2-ol
CID 54146711
1-[(3-chloro-2,3-dimethylbutan-2-yl)amino]-3-(2-nitroimidazol-1-yl)propan-2-ol
CID 14621580
(E)-3-chloro-N-[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]prop-2-enamide
CID 102361036
CID 89009197
CID 89009197
1-(2-nitroimidazol-1-yl)-3-phenoxypropan-2-ol
CID 23275096
1-(3-azatricyclo[3.2.1.02,4]octan-3-yl)-3-(2-nitroimidazol-1-yl)propan-2-ol
CID 14373354
1-(1,1,1,2,3,3-hexafluoropropan-2-yloxy)-3-(2-nitroimidazol-1-yl)propan-2-ol
CID 21111679
1-ethyl-2-nitroimidazole
CID 19802537

Frequently Asked Questions

What is the IUPAC name of 1-(but-3-ynylamino)-3-(2-nitroimidazol-1-yl)propan-2-ol?
The IUPAC name of 1-(but-3-ynylamino)-3-(2-nitroimidazol-1-yl)propan-2-ol (CID 59559006) is 1-(but-3-ynylamino)-3-(2-nitroimidazol-1-yl)propan-2-ol.
What is the SMILES notation for 1-(but-3-ynylamino)-3-(2-nitroimidazol-1-yl)propan-2-ol?
The canonical SMILES for 1-(but-3-ynylamino)-3-(2-nitroimidazol-1-yl)propan-2-ol is C#CCCNCC(O)Cn1ccnc1[N+](=O)[O-].
What is the InChIKey of 1-(but-3-ynylamino)-3-(2-nitroimidazol-1-yl)propan-2-ol?
The InChIKey is MXRYPRVQEKROOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O3/c1-2-3-4-11-7-9(15)8-13-6-5-12-10(13)14(16)17/h1,5-6,9,11,15H,3-4,7-8H2.
What are the key properties of 1-(but-3-ynylamino)-3-(2-nitroimidazol-1-yl)propan-2-ol?
1-(but-3-ynylamino)-3-(2-nitroimidazol-1-yl)propan-2-ol has a molecular weight of 238.25 g/mol, XLogP of -0.23, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(but-3-ynylamino)-3-(2-nitroimidazol-1-yl)propan-2-ol is sourced from PubChem (CID 59559006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).