2-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]propane-1,3-diol

C8H14N4O4 — CID 103696551

IUPAC2-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]propane-1,3-diol
SMILESCc1nc([N+](=O)[O-])c(NC(CO)CO)n1C
InChIInChI=1S/C8H14N4O4/c1-5-9-8(12(15)16)7(11(5)2)10-6(3-13)4-14/h6,10,13-14H,3-4H2,1-2H3
InChIKeyOSXWHSGVLDGHBU-UHFFFAOYSA-N
MW230.22 g/mol
LogP-0.60
Rot. Bonds5

About 2-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]propane-1,3-diol

2-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]propane-1,3-diol (PubChem CID 103696551) has the molecular formula C8H14N4O4 and a molecular weight of 230.22 g/mol. Its IUPAC name is 2-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]propane-1,3-diol.

Molecular Properties

Compound Name2-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]propane-1,3-diol
PubChem CID103696551
Molecular FormulaC8H14N4O4
Molecular Weight230.22 g/mol
Exact Mass230.10
IUPAC Name2-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]propane-1,3-diol
SMILESCc1nc([N+](=O)[O-])c(NC(CO)CO)n1C
InChIInChI=1S/C8H14N4O4/c1-5-9-8(12(15)16)7(11(5)2)10-6(3-13)4-14/h6,10,13-14H,3-4H2,1-2H3
InChIKeyOSXWHSGVLDGHBU-UHFFFAOYSA-N
XLogP-0.60
TPSA113.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 5-0.60
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

2,3-dimethyl-N-(4-methylpent-1-yn-3-yl)-5-nitroimidazol-4-amine
CID 114202644
2,3-dimethyl-5-nitro-N-pent-4-en-2-ylimidazol-4-amine
CID 103554894
2-[(3-methyl-5-nitroimidazol-4-yl)amino]propane-1,3-diol
CID 65314028
N-(1-methoxy-3-methylbutan-2-yl)-2,3-dimethyl-5-nitroimidazol-4-amine
CID 113243945
2-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]acetate
CID 7200415
3-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]-2-methylpropanoic acid
CID 103554595
2,3-dimethyl-N-[1-(4-methylphenyl)ethyl]-5-nitroimidazol-4-amine
CID 103554813
3-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]-3-methylbutan-2-ol
CID 103554912
3-[[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]methyl]hexan-1-ol
CID 103705201
2,3-dimethyl-5-nitro-N-pyrrol-1-ylimidazol-4-amine
CID 103746170
2,3-dimethyl-N-[1-(5-methylfuran-2-yl)ethyl]-5-nitroimidazol-4-amine
CID 103554791
2,3-dimethyl-5-nitro-N-(1-thiophen-2-ylpropyl)imidazol-4-amine
CID 103554809

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]propane-1,3-diol?
The IUPAC name of 2-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]propane-1,3-diol (CID 103696551) is 2-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]propane-1,3-diol.
What is the SMILES notation for 2-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]propane-1,3-diol?
The canonical SMILES for 2-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]propane-1,3-diol is Cc1nc([N+](=O)[O-])c(NC(CO)CO)n1C.
What is the InChIKey of 2-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]propane-1,3-diol?
The InChIKey is OSXWHSGVLDGHBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O4/c1-5-9-8(12(15)16)7(11(5)2)10-6(3-13)4-14/h6,10,13-14H,3-4H2,1-2H3.
What are the key properties of 2-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]propane-1,3-diol?
2-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]propane-1,3-diol has a molecular weight of 230.22 g/mol, XLogP of -0.60, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]propane-1,3-diol is sourced from PubChem (CID 103696551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).