2-[[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]amino]-2-methylpropan-1-ol

C10H18N4O4 — CID 14621584

IUPAC2-[[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]amino]-2-methylpropan-1-ol
SMILESCC(C)(CO)NCC(O)Cn1ccnc1[N+](=O)[O-]
InChIInChI=1S/C10H18N4O4/c1-10(2,7-15)12-5-8(16)6-13-4-3-11-9(13)14(17)18/h3-4,8,12,15-16H,5-7H2,1-2H3
InChIKeyBSLLPNXCDLRZFA-UHFFFAOYSA-N
MW258.28 g/mol
LogP-0.49
Rot. Bonds7

About 2-[[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]amino]-2-methylpropan-1-ol

2-[[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]amino]-2-methylpropan-1-ol (PubChem CID 14621584) has the molecular formula C10H18N4O4 and a molecular weight of 258.28 g/mol. Its IUPAC name is 2-[[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]amino]-2-methylpropan-1-ol.

Molecular Properties

Compound Name2-[[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]amino]-2-methylpropan-1-ol
PubChem CID14621584
Molecular FormulaC10H18N4O4
Molecular Weight258.28 g/mol
Exact Mass258.13
IUPAC Name2-[[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]amino]-2-methylpropan-1-ol
SMILESCC(C)(CO)NCC(O)Cn1ccnc1[N+](=O)[O-]
InChIInChI=1S/C10H18N4O4/c1-10(2,7-15)12-5-8(16)6-13-4-3-11-9(13)14(17)18/h3-4,8,12,15-16H,5-7H2,1-2H3
InChIKeyBSLLPNXCDLRZFA-UHFFFAOYSA-N
XLogP-0.49
TPSA113.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 5-0.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

Desmethylmisonidazole
CID 26106
alpha-(1-Aziridinylmethyl)-2-nitro-1H-imidazole-1-ethanol
CID 100153
alpha-(((2-Bromoethyl)amino)methyl)-2-nitro-1H-imidazole-1-ethanol hydrobromide (1:1)
CID 125377
alpha-(((2-Bromoethyl)amino)methyl)-2-nitro-1H-imidazole-1-ethanol
CID 125378
SR 2530
CID 100010
Rsu 1172
CID 128712
3-(Aziridin-1-yl)-3-methyl-1-(2-nitroimidazol-1-yl)butan-2-ol
CID 10037286
(2R,3S)-3-(aziridin-1-yl)-1-(2-nitroimidazol-1-yl)butan-2-ol
CID 11775865
1H-Imidazole-1-ethanol, alpha-((2,3-dimethyl-1-aziridinyl)methyl)-2-nitro-
CID 119555
Rsu 1137
CID 127336
(2R)-1-(2-bromoethylamino)-3-(2-nitroimidazol-1-yl)propan-2-ol
CID 198791
1-(2-Nitro-1-imidazolyl)-3-(2-chloroethylamino)-2-propanol hydrochloride
CID 14621549

Frequently Asked Questions

What is the IUPAC name of 2-[[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]amino]-2-methylpropan-1-ol?
The IUPAC name of 2-[[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]amino]-2-methylpropan-1-ol (CID 14621584) is 2-[[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]amino]-2-methylpropan-1-ol.
What is the SMILES notation for 2-[[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]amino]-2-methylpropan-1-ol?
The canonical SMILES for 2-[[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]amino]-2-methylpropan-1-ol is CC(C)(CO)NCC(O)Cn1ccnc1[N+](=O)[O-].
What is the InChIKey of 2-[[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]amino]-2-methylpropan-1-ol?
The InChIKey is BSLLPNXCDLRZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O4/c1-10(2,7-15)12-5-8(16)6-13-4-3-11-9(13)14(17)18/h3-4,8,12,15-16H,5-7H2,1-2H3.
What are the key properties of 2-[[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]amino]-2-methylpropan-1-ol?
2-[[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]amino]-2-methylpropan-1-ol has a molecular weight of 258.28 g/mol, XLogP of -0.49, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]amino]-2-methylpropan-1-ol is sourced from PubChem (CID 14621584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).