1-methoxy-3-[methyl-(3-methyl-5-nitroimidazol-4-yl)amino]propan-2-ol

C9H16N4O4 — CID 54979339

IUPAC1-methoxy-3-[methyl-(3-methyl-5-nitroimidazol-4-yl)amino]propan-2-ol
SMILESCOCC(O)CN(C)c1c([N+](=O)[O-])ncn1C
InChIInChI=1S/C9H16N4O4/c1-11(4-7(14)5-17-3)9-8(13(15)16)10-6-12(9)2/h6-7,14H,4-5H2,1-3H3
InChIKeyLCNFZLAUBPMRNX-UHFFFAOYSA-N
MW244.25 g/mol
LogP-0.23
Rot. Bonds6

About 1-methoxy-3-[methyl-(3-methyl-5-nitroimidazol-4-yl)amino]propan-2-ol

1-methoxy-3-[methyl-(3-methyl-5-nitroimidazol-4-yl)amino]propan-2-ol (PubChem CID 54979339) has the molecular formula C9H16N4O4 and a molecular weight of 244.25 g/mol. Its IUPAC name is 1-methoxy-3-[methyl-(3-methyl-5-nitroimidazol-4-yl)amino]propan-2-ol.

Molecular Properties

Compound Name1-methoxy-3-[methyl-(3-methyl-5-nitroimidazol-4-yl)amino]propan-2-ol
PubChem CID54979339
Molecular FormulaC9H16N4O4
Molecular Weight244.25 g/mol
Exact Mass244.12
IUPAC Name1-methoxy-3-[methyl-(3-methyl-5-nitroimidazol-4-yl)amino]propan-2-ol
SMILESCOCC(O)CN(C)c1c([N+](=O)[O-])ncn1C
InChIInChI=1S/C9H16N4O4/c1-11(4-7(14)5-17-3)9-8(13(15)16)10-6-12(9)2/h6-7,14H,4-5H2,1-3H3
InChIKeyLCNFZLAUBPMRNX-UHFFFAOYSA-N
XLogP-0.23
TPSA93.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 1-methoxy-3-[methyl-(3-methyl-5-nitroimidazol-4-yl)amino]propan-2-ol?
The IUPAC name of 1-methoxy-3-[methyl-(3-methyl-5-nitroimidazol-4-yl)amino]propan-2-ol (CID 54979339) is 1-methoxy-3-[methyl-(3-methyl-5-nitroimidazol-4-yl)amino]propan-2-ol.
What is the SMILES notation for 1-methoxy-3-[methyl-(3-methyl-5-nitroimidazol-4-yl)amino]propan-2-ol?
The canonical SMILES for 1-methoxy-3-[methyl-(3-methyl-5-nitroimidazol-4-yl)amino]propan-2-ol is COCC(O)CN(C)c1c([N+](=O)[O-])ncn1C.
What is the InChIKey of 1-methoxy-3-[methyl-(3-methyl-5-nitroimidazol-4-yl)amino]propan-2-ol?
The InChIKey is LCNFZLAUBPMRNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O4/c1-11(4-7(14)5-17-3)9-8(13(15)16)10-6-12(9)2/h6-7,14H,4-5H2,1-3H3.
What are the key properties of 1-methoxy-3-[methyl-(3-methyl-5-nitroimidazol-4-yl)amino]propan-2-ol?
1-methoxy-3-[methyl-(3-methyl-5-nitroimidazol-4-yl)amino]propan-2-ol has a molecular weight of 244.25 g/mol, XLogP of -0.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-3-[methyl-(3-methyl-5-nitroimidazol-4-yl)amino]propan-2-ol is sourced from PubChem (CID 54979339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).