N-(3-hydroxypropyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide

C9H14N4O4 — CID 3489205

IUPACN-(3-hydroxypropyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide
SMILESCc1nc([N+](=O)[O-])cn1CC(=O)NCCCO
InChIInChI=1S/C9H14N4O4/c1-7-11-8(13(16)17)5-12(7)6-9(15)10-3-2-4-14/h5,14H,2-4,6H2,1H3,(H,10,15)
InChIKeyPGWMXVZVOFOCEX-UHFFFAOYSA-N
MW242.23 g/mol
LogP-0.40
Rot. Bonds6

About N-(3-hydroxypropyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide

N-(3-hydroxypropyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide (PubChem CID 3489205) has the molecular formula C9H14N4O4 and a molecular weight of 242.23 g/mol. Its IUPAC name is N-(3-hydroxypropyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(3-hydroxypropyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide
PubChem CID3489205
Molecular FormulaC9H14N4O4
Molecular Weight242.23 g/mol
Exact Mass242.10
IUPAC NameN-(3-hydroxypropyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide
SMILESCc1nc([N+](=O)[O-])cn1CC(=O)NCCCO
InChIInChI=1S/C9H14N4O4/c1-7-11-8(13(16)17)5-12(7)6-9(15)10-3-2-4-14/h5,14H,2-4,6H2,1H3,(H,10,15)
InChIKeyPGWMXVZVOFOCEX-UHFFFAOYSA-N
XLogP-0.40
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 5-0.40
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'}

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Related Compounds

Etanidazole
CID 3276
Ternidazole
CID 68944
N-Cyclopentyl-2-(2-methyl-5-nitro-imidazol-1-yl)-acetamide
CID 672156
N-[2-(2-Methyl-5-nitro-1H-imidazol-1-yl)ethyl]acetamide
CID 12720381
methyl N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]carbamate
CID 325324
SR 2530
CID 100010
N-cyclohexyl-2-(2-methyl-5-nitro-1H-imidazol-1-yl)acetamide
CID 935604
N-cycloheptyl-2-(2-methyl-5-nitro-1H-imidazol-1-yl)acetamide
CID 6456882
ethyl (2S)-2-[[2-(2-methyl-5-nitroimidazol-1-yl)acetyl]amino]propanoate
CID 76315690
N-cyclohexyl-1-methyl-5-nitroimidazole-2-carboxamide
CID 134135350
N-cyclopropyl-1-methyl-5-nitroimidazole-2-carboxamide
CID 134142541
7-(2-Hydroxyethyl)-6-methyl-2-nitroimidazo[1,2-a]pyrazin-8-one
CID 155563978

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxypropyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide?
The IUPAC name of N-(3-hydroxypropyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide (CID 3489205) is N-(3-hydroxypropyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide.
What is the SMILES notation for N-(3-hydroxypropyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide?
The canonical SMILES for N-(3-hydroxypropyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide is Cc1nc([N+](=O)[O-])cn1CC(=O)NCCCO.
What is the InChIKey of N-(3-hydroxypropyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide?
The InChIKey is PGWMXVZVOFOCEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O4/c1-7-11-8(13(16)17)5-12(7)6-9(15)10-3-2-4-14/h5,14H,2-4,6H2,1H3,(H,10,15).
What are the key properties of N-(3-hydroxypropyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide?
N-(3-hydroxypropyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide has a molecular weight of 242.23 g/mol, XLogP of -0.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxypropyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide is sourced from PubChem (CID 3489205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).