2-methyl-1-[(6-nitro-1H-benzimidazol-2-yl)amino]pentan-2-ol

C13H18N4O3 — CID 107094506

IUPAC2-methyl-1-[(6-nitro-1H-benzimidazol-2-yl)amino]pentan-2-ol
SMILESCCCC(C)(O)CNc1nc2ccc([N+](=O)[O-])cc2[nH]1
InChIInChI=1S/C13H18N4O3/c1-3-6-13(2,18)8-14-12-15-10-5-4-9(17(19)20)7-11(10)16-12/h4-5,7,18H,3,6,8H2,1-2H3,(H2,14,15,16)
InChIKeyYRKKKEFEBNCONC-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.43
Rot. Bonds6

About 2-methyl-1-[(6-nitro-1H-benzimidazol-2-yl)amino]pentan-2-ol

2-methyl-1-[(6-nitro-1H-benzimidazol-2-yl)amino]pentan-2-ol (PubChem CID 107094506) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is 2-methyl-1-[(6-nitro-1H-benzimidazol-2-yl)amino]pentan-2-ol.

Molecular Properties

Compound Name2-methyl-1-[(6-nitro-1H-benzimidazol-2-yl)amino]pentan-2-ol
PubChem CID107094506
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name2-methyl-1-[(6-nitro-1H-benzimidazol-2-yl)amino]pentan-2-ol
SMILESCCCC(C)(O)CNc1nc2ccc([N+](=O)[O-])cc2[nH]1
InChIInChI=1S/C13H18N4O3/c1-3-6-13(2,18)8-14-12-15-10-5-4-9(17(19)20)7-11(10)16-12/h4-5,7,18H,3,6,8H2,1-2H3,(H2,14,15,16)
InChIKeyYRKKKEFEBNCONC-UHFFFAOYSA-N
XLogP2.43
TPSA104.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 2-methyl-1-[(6-nitro-1H-benzimidazol-2-yl)amino]pentan-2-ol?
The IUPAC name of 2-methyl-1-[(6-nitro-1H-benzimidazol-2-yl)amino]pentan-2-ol (CID 107094506) is 2-methyl-1-[(6-nitro-1H-benzimidazol-2-yl)amino]pentan-2-ol.
What is the SMILES notation for 2-methyl-1-[(6-nitro-1H-benzimidazol-2-yl)amino]pentan-2-ol?
The canonical SMILES for 2-methyl-1-[(6-nitro-1H-benzimidazol-2-yl)amino]pentan-2-ol is CCCC(C)(O)CNc1nc2ccc([N+](=O)[O-])cc2[nH]1.
What is the InChIKey of 2-methyl-1-[(6-nitro-1H-benzimidazol-2-yl)amino]pentan-2-ol?
The InChIKey is YRKKKEFEBNCONC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3/c1-3-6-13(2,18)8-14-12-15-10-5-4-9(17(19)20)7-11(10)16-12/h4-5,7,18H,3,6,8H2,1-2H3,(H2,14,15,16).
What are the key properties of 2-methyl-1-[(6-nitro-1H-benzimidazol-2-yl)amino]pentan-2-ol?
2-methyl-1-[(6-nitro-1H-benzimidazol-2-yl)amino]pentan-2-ol has a molecular weight of 278.31 g/mol, XLogP of 2.43, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(6-nitro-1H-benzimidazol-2-yl)amino]pentan-2-ol is sourced from PubChem (CID 107094506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).