1-(2-hydroxyethylamino)-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol

C9H16N4O4 — CID 146014908

IUPAC1-(2-hydroxyethylamino)-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol
SMILESCc1ncc([N+](=O)[O-])n1CC(O)CNCCO
InChIInChI=1S/C9H16N4O4/c1-7-11-5-9(13(16)17)12(7)6-8(15)4-10-2-3-14/h5,8,10,14-15H,2-4,6H2,1H3
InChIKeyRBUARCBVTFLMDD-UHFFFAOYSA-N
MW244.25 g/mol
LogP-0.96
Rot. Bonds7

About 1-(2-hydroxyethylamino)-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol

1-(2-hydroxyethylamino)-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol (PubChem CID 146014908) has the molecular formula C9H16N4O4 and a molecular weight of 244.25 g/mol. Its IUPAC name is 1-(2-hydroxyethylamino)-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-(2-hydroxyethylamino)-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol
PubChem CID146014908
Molecular FormulaC9H16N4O4
Molecular Weight244.25 g/mol
Exact Mass244.12
IUPAC Name1-(2-hydroxyethylamino)-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol
SMILESCc1ncc([N+](=O)[O-])n1CC(O)CNCCO
InChIInChI=1S/C9H16N4O4/c1-7-11-5-9(13(16)17)12(7)6-8(15)4-10-2-3-14/h5,8,10,14-15H,2-4,6H2,1H3
InChIKeyRBUARCBVTFLMDD-UHFFFAOYSA-N
XLogP-0.96
TPSA113.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 5-0.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethylamino)-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol?
The IUPAC name of 1-(2-hydroxyethylamino)-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol (CID 146014908) is 1-(2-hydroxyethylamino)-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol.
What is the SMILES notation for 1-(2-hydroxyethylamino)-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol?
The canonical SMILES for 1-(2-hydroxyethylamino)-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol is Cc1ncc([N+](=O)[O-])n1CC(O)CNCCO.
What is the InChIKey of 1-(2-hydroxyethylamino)-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol?
The InChIKey is RBUARCBVTFLMDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O4/c1-7-11-5-9(13(16)17)12(7)6-8(15)4-10-2-3-14/h5,8,10,14-15H,2-4,6H2,1H3.
What are the key properties of 1-(2-hydroxyethylamino)-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol?
1-(2-hydroxyethylamino)-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol has a molecular weight of 244.25 g/mol, XLogP of -0.96, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethylamino)-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol is sourced from PubChem (CID 146014908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).