3-(methylamino)-1-(5-nitro-1H-imidazol-4-yl)propane-1,2-diol

C7H12N4O4 — CID 171857766

IUPAC3-(methylamino)-1-(5-nitro-1H-imidazol-4-yl)propane-1,2-diol
SMILESCNCC(O)C(O)c1nc[nH]c1[N+](=O)[O-]
InChIInChI=1S/C7H12N4O4/c1-8-2-4(12)6(13)5-7(11(14)15)10-3-9-5/h3-4,6,8,12-13H,2H2,1H3,(H,9,10)
InChIKeyDARVFRJMPUWMJC-UHFFFAOYSA-N
MW216.20 g/mol
LogP-1.07
Rot. Bonds5

About 3-(methylamino)-1-(5-nitro-1H-imidazol-4-yl)propane-1,2-diol

3-(methylamino)-1-(5-nitro-1H-imidazol-4-yl)propane-1,2-diol (PubChem CID 171857766) has the molecular formula C7H12N4O4 and a molecular weight of 216.20 g/mol. Its IUPAC name is 3-(methylamino)-1-(5-nitro-1H-imidazol-4-yl)propane-1,2-diol.

Molecular Properties

Compound Name3-(methylamino)-1-(5-nitro-1H-imidazol-4-yl)propane-1,2-diol
PubChem CID171857766
Molecular FormulaC7H12N4O4
Molecular Weight216.20 g/mol
Exact Mass216.09
IUPAC Name3-(methylamino)-1-(5-nitro-1H-imidazol-4-yl)propane-1,2-diol
SMILESCNCC(O)C(O)c1nc[nH]c1[N+](=O)[O-]
InChIInChI=1S/C7H12N4O4/c1-8-2-4(12)6(13)5-7(11(14)15)10-3-9-5/h3-4,6,8,12-13H,2H2,1H3,(H,9,10)
InChIKeyDARVFRJMPUWMJC-UHFFFAOYSA-N
XLogP-1.07
TPSA124.31 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.20
LogP ≤ 5-1.07
H-Bond Donors ≤ 54
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

ethyl 3,4-dihydroxy-4-(5-nitro-1H-imidazol-4-yl)butanoate
CID 171897193
2,3-dihydroxy-3-(5-nitro-1H-imidazol-4-yl)propanoic acid
CID 170823780
9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(5-nitro-1H-imidazol-4-yl)butyl]carbamate
CID 171886444
3-[1,2-dihydroxy-3-(methylamino)propyl]-5-nitro-1H-pyridin-2-one
CID 171858342
5-[1,2-dihydroxy-3-(methylamino)propyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 171858584
3-(methylamino)-1-(3-nitrophenyl)propane-1,2-diol
CID 171858052
1-(1H-benzimidazol-4-yl)-3-(methylamino)propane-1,2-diol
CID 171858106
1-(4-hydroxy-2-nitrophenyl)-3-(methylamino)propane-1,2-diol
CID 171858441
3-(methylamino)-1-(3-methyl-2-nitrophenyl)propane-1,2-diol
CID 171858418
1-(3-fluoro-2-nitrophenyl)-3-(methylamino)propane-1,2-diol
CID 171858387
1-(2,4-dimethyl-6-nitrophenyl)-3-(methylamino)propane-1,2-diol
CID 171859087
1-(2-hydroxy-5-nitrophenyl)-3-(methylamino)propane-1,2-diol
CID 171858439

Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)-1-(5-nitro-1H-imidazol-4-yl)propane-1,2-diol?
The IUPAC name of 3-(methylamino)-1-(5-nitro-1H-imidazol-4-yl)propane-1,2-diol (CID 171857766) is 3-(methylamino)-1-(5-nitro-1H-imidazol-4-yl)propane-1,2-diol.
What is the SMILES notation for 3-(methylamino)-1-(5-nitro-1H-imidazol-4-yl)propane-1,2-diol?
The canonical SMILES for 3-(methylamino)-1-(5-nitro-1H-imidazol-4-yl)propane-1,2-diol is CNCC(O)C(O)c1nc[nH]c1[N+](=O)[O-].
What is the InChIKey of 3-(methylamino)-1-(5-nitro-1H-imidazol-4-yl)propane-1,2-diol?
The InChIKey is DARVFRJMPUWMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4O4/c1-8-2-4(12)6(13)5-7(11(14)15)10-3-9-5/h3-4,6,8,12-13H,2H2,1H3,(H,9,10).
What are the key properties of 3-(methylamino)-1-(5-nitro-1H-imidazol-4-yl)propane-1,2-diol?
3-(methylamino)-1-(5-nitro-1H-imidazol-4-yl)propane-1,2-diol has a molecular weight of 216.20 g/mol, XLogP of -1.07, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)-1-(5-nitro-1H-imidazol-4-yl)propane-1,2-diol is sourced from PubChem (CID 171857766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).