N-[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]but-2-ynamide

C10H12N4O4 — CID 102361039

IUPACN-[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]but-2-ynamide
SMILESCC#CC(=O)NCC(O)Cn1ccnc1[N+](=O)[O-]
InChIInChI=1S/C10H12N4O4/c1-2-3-9(16)12-6-8(15)7-13-5-4-11-10(13)14(17)18/h4-5,8,15H,6-7H2,1H3,(H,12,16)
InChIKeyKBSUUKBNMONMAH-UHFFFAOYSA-N
MW252.23 g/mol
LogP-0.71
Rot. Bonds5

About N-[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]but-2-ynamide

N-[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]but-2-ynamide (PubChem CID 102361039) has the molecular formula C10H12N4O4 and a molecular weight of 252.23 g/mol. Its IUPAC name is N-[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]but-2-ynamide.

Molecular Properties

Compound NameN-[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]but-2-ynamide
PubChem CID102361039
Molecular FormulaC10H12N4O4
Molecular Weight252.23 g/mol
Exact Mass252.09
IUPAC NameN-[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]but-2-ynamide
SMILESCC#CC(=O)NCC(O)Cn1ccnc1[N+](=O)[O-]
InChIInChI=1S/C10H12N4O4/c1-2-3-9(16)12-6-8(15)7-13-5-4-11-10(13)14(17)18/h4-5,8,15H,6-7H2,1H3,(H,12,16)
InChIKeyKBSUUKBNMONMAH-UHFFFAOYSA-N
XLogP-0.71
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 5-0.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]but-2-ynamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]carbamate
CID 18929152
(E)-3-chloro-N-[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]prop-2-enamide
CID 102361036
(2R)-3-(2-nitroimidazol-1-yl)propane-1,2-diol
CID 76966824
1-(but-3-ynylamino)-3-(2-nitroimidazol-1-yl)propan-2-ol
CID 59559006
1-[(3-chloro-2,3-dimethylbutan-2-yl)amino]-3-(2-nitroimidazol-1-yl)propan-2-ol
CID 14621580
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
methyl 1-[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]azetidine-2-carboxylate
CID 15691710
1-(2-nitroimidazol-1-yl)-3-phenoxypropan-2-ol
CID 23275096
1-ethyl-2-nitroimidazole
CID 19802537
2-nitro-1-pent-3-ynylimidazole
CID 89320672
N-methyl-2-(2-nitroimidazol-1-yl)acetamide
CID 20667794

Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]but-2-ynamide?
The IUPAC name of N-[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]but-2-ynamide (CID 102361039) is N-[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]but-2-ynamide.
What is the SMILES notation for N-[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]but-2-ynamide?
The canonical SMILES for N-[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]but-2-ynamide is CC#CC(=O)NCC(O)Cn1ccnc1[N+](=O)[O-].
What is the InChIKey of N-[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]but-2-ynamide?
The InChIKey is KBSUUKBNMONMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O4/c1-2-3-9(16)12-6-8(15)7-13-5-4-11-10(13)14(17)18/h4-5,8,15H,6-7H2,1H3,(H,12,16).
What are the key properties of N-[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]but-2-ynamide?
N-[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]but-2-ynamide has a molecular weight of 252.23 g/mol, XLogP of -0.71, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]but-2-ynamide is sourced from PubChem (CID 102361039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).