4-[2-(hydroxymethyl)-5-nitrobenzimidazol-1-yl]butan-1-ol

C12H15N3O4 — CID 3652061

IUPAC4-[2-(hydroxymethyl)-5-nitrobenzimidazol-1-yl]butan-1-ol
SMILESO=[N+]([O-])c1ccc2c(c1)nc(CO)n2CCCCO
InChIInChI=1S/C12H15N3O4/c16-6-2-1-5-14-11-4-3-9(15(18)19)7-10(11)13-12(14)8-17/h3-4,7,16-17H,1-2,5-6,8H2
InChIKeyPYCCKGJIAXEHBH-UHFFFAOYSA-N
MW265.27 g/mol
LogP1.21
Rot. Bonds6

About 4-[2-(hydroxymethyl)-5-nitrobenzimidazol-1-yl]butan-1-ol

4-[2-(hydroxymethyl)-5-nitrobenzimidazol-1-yl]butan-1-ol (PubChem CID 3652061) has the molecular formula C12H15N3O4 and a molecular weight of 265.27 g/mol. Its IUPAC name is 4-[2-(hydroxymethyl)-5-nitrobenzimidazol-1-yl]butan-1-ol.

Molecular Properties

Compound Name4-[2-(hydroxymethyl)-5-nitrobenzimidazol-1-yl]butan-1-ol
PubChem CID3652061
Molecular FormulaC12H15N3O4
Molecular Weight265.27 g/mol
Exact Mass265.11
IUPAC Name4-[2-(hydroxymethyl)-5-nitrobenzimidazol-1-yl]butan-1-ol
SMILESO=[N+]([O-])c1ccc2c(c1)nc(CO)n2CCCCO
InChIInChI=1S/C12H15N3O4/c16-6-2-1-5-14-11-4-3-9(15(18)19)7-10(11)13-12(14)8-17/h3-4,7,16-17H,1-2,5-6,8H2
InChIKeyPYCCKGJIAXEHBH-UHFFFAOYSA-N
XLogP1.21
TPSA101.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 4-[2-(hydroxymethyl)-5-nitrobenzimidazol-1-yl]butan-1-ol?
The IUPAC name of 4-[2-(hydroxymethyl)-5-nitrobenzimidazol-1-yl]butan-1-ol (CID 3652061) is 4-[2-(hydroxymethyl)-5-nitrobenzimidazol-1-yl]butan-1-ol.
What is the SMILES notation for 4-[2-(hydroxymethyl)-5-nitrobenzimidazol-1-yl]butan-1-ol?
The canonical SMILES for 4-[2-(hydroxymethyl)-5-nitrobenzimidazol-1-yl]butan-1-ol is O=[N+]([O-])c1ccc2c(c1)nc(CO)n2CCCCO.
What is the InChIKey of 4-[2-(hydroxymethyl)-5-nitrobenzimidazol-1-yl]butan-1-ol?
The InChIKey is PYCCKGJIAXEHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4/c16-6-2-1-5-14-11-4-3-9(15(18)19)7-10(11)13-12(14)8-17/h3-4,7,16-17H,1-2,5-6,8H2.
What are the key properties of 4-[2-(hydroxymethyl)-5-nitrobenzimidazol-1-yl]butan-1-ol?
4-[2-(hydroxymethyl)-5-nitrobenzimidazol-1-yl]butan-1-ol has a molecular weight of 265.27 g/mol, XLogP of 1.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(hydroxymethyl)-5-nitrobenzimidazol-1-yl]butan-1-ol is sourced from PubChem (CID 3652061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).