1-(4-nitroimidazol-1-yl)-3-(propan-2-ylamino)propan-2-ol

C9H16N4O3 — CID 43166023

IUPAC1-(4-nitroimidazol-1-yl)-3-(propan-2-ylamino)propan-2-ol
SMILESCC(C)NCC(O)Cn1cnc([N+](=O)[O-])c1
InChIInChI=1S/C9H16N4O3/c1-7(2)10-3-8(14)4-12-5-9(11-6-12)13(15)16/h5-8,10,14H,3-4H2,1-2H3
InChIKeyDEHQWXOADHYBDP-UHFFFAOYSA-N
MW228.25 g/mol
LogP0.15
Rot. Bonds6

About 1-(4-nitroimidazol-1-yl)-3-(propan-2-ylamino)propan-2-ol

1-(4-nitroimidazol-1-yl)-3-(propan-2-ylamino)propan-2-ol (PubChem CID 43166023) has the molecular formula C9H16N4O3 and a molecular weight of 228.25 g/mol. Its IUPAC name is 1-(4-nitroimidazol-1-yl)-3-(propan-2-ylamino)propan-2-ol.

Molecular Properties

Compound Name1-(4-nitroimidazol-1-yl)-3-(propan-2-ylamino)propan-2-ol
PubChem CID43166023
Molecular FormulaC9H16N4O3
Molecular Weight228.25 g/mol
Exact Mass228.12
IUPAC Name1-(4-nitroimidazol-1-yl)-3-(propan-2-ylamino)propan-2-ol
SMILESCC(C)NCC(O)Cn1cnc([N+](=O)[O-])c1
InChIInChI=1S/C9H16N4O3/c1-7(2)10-3-8(14)4-12-5-9(11-6-12)13(15)16/h5-8,10,14H,3-4H2,1-2H3
InChIKeyDEHQWXOADHYBDP-UHFFFAOYSA-N
XLogP0.15
TPSA93.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 50.15
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'}

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Related Compounds

1-(4-nitroimidazol-1-yl)-3-(propylamino)propan-2-ol
CID 43166024
1-chloro-3-(4-nitroimidazol-1-yl)propan-2-ol
CID 112560100
methyl 2-methyl-3-(4-nitroimidazol-1-yl)propanoate
CID 43538188
1-(3,5-dimethylphenoxy)-3-(4-nitroimidazol-1-yl)propan-2-ol
CID 110888388
1-(4-nitropyrazol-1-yl)-3-(propan-2-ylamino)propan-2-ol
CID 43166033
(2S)-1-(4-nitroimidazol-1-yl)-3-[2-(trifluoromethyl)phenyl]propan-2-ol
CID 97239732
1-naphthalen-1-yloxy-3-(4-nitroimidazol-1-yl)propan-2-ol
CID 42948829
1-naphthalen-2-yloxy-3-(4-nitroimidazol-1-yl)propan-2-ol
CID 110885570
N-butan-2-yl-2-(4-nitroimidazol-1-yl)acetamide
CID 3103705
1-(2,6-difluorophenyl)-2-(4-nitroimidazol-1-yl)ethanol
CID 110897823
(2R)-1-[(S)-(2-methylphenyl)-phenylmethoxy]-3-(4-nitroimidazol-1-yl)propan-2-ol
CID 51940184
methyl 3-(4-nitroimidazol-1-yl)propanoate
CID 11138092

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitroimidazol-1-yl)-3-(propan-2-ylamino)propan-2-ol?
The IUPAC name of 1-(4-nitroimidazol-1-yl)-3-(propan-2-ylamino)propan-2-ol (CID 43166023) is 1-(4-nitroimidazol-1-yl)-3-(propan-2-ylamino)propan-2-ol.
What is the SMILES notation for 1-(4-nitroimidazol-1-yl)-3-(propan-2-ylamino)propan-2-ol?
The canonical SMILES for 1-(4-nitroimidazol-1-yl)-3-(propan-2-ylamino)propan-2-ol is CC(C)NCC(O)Cn1cnc([N+](=O)[O-])c1.
What is the InChIKey of 1-(4-nitroimidazol-1-yl)-3-(propan-2-ylamino)propan-2-ol?
The InChIKey is DEHQWXOADHYBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O3/c1-7(2)10-3-8(14)4-12-5-9(11-6-12)13(15)16/h5-8,10,14H,3-4H2,1-2H3.
What are the key properties of 1-(4-nitroimidazol-1-yl)-3-(propan-2-ylamino)propan-2-ol?
1-(4-nitroimidazol-1-yl)-3-(propan-2-ylamino)propan-2-ol has a molecular weight of 228.25 g/mol, XLogP of 0.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitroimidazol-1-yl)-3-(propan-2-ylamino)propan-2-ol is sourced from PubChem (CID 43166023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).