2-[1-[[(6-nitro-1,3-benzoxazol-2-yl)amino]methyl]cyclopropyl]ethanol

C13H15N3O4 — CID 114757008

IUPAC2-[1-[[(6-nitro-1,3-benzoxazol-2-yl)amino]methyl]cyclopropyl]ethanol
SMILESO=[N+]([O-])c1ccc2nc(NCC3(CCO)CC3)oc2c1
InChIInChI=1S/C13H15N3O4/c17-6-5-13(3-4-13)8-14-12-15-10-2-1-9(16(18)19)7-11(10)20-12/h1-2,7,17H,3-6,8H2,(H,14,15)
InChIKeyUQXBPXXJYYQJRW-UHFFFAOYSA-N
MW277.28 g/mol
LogP2.31
Rot. Bonds6

About 2-[1-[[(6-nitro-1,3-benzoxazol-2-yl)amino]methyl]cyclopropyl]ethanol

2-[1-[[(6-nitro-1,3-benzoxazol-2-yl)amino]methyl]cyclopropyl]ethanol (PubChem CID 114757008) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is 2-[1-[[(6-nitro-1,3-benzoxazol-2-yl)amino]methyl]cyclopropyl]ethanol.

Molecular Properties

Compound Name2-[1-[[(6-nitro-1,3-benzoxazol-2-yl)amino]methyl]cyclopropyl]ethanol
PubChem CID114757008
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name2-[1-[[(6-nitro-1,3-benzoxazol-2-yl)amino]methyl]cyclopropyl]ethanol
SMILESO=[N+]([O-])c1ccc2nc(NCC3(CCO)CC3)oc2c1
InChIInChI=1S/C13H15N3O4/c17-6-5-13(3-4-13)8-14-12-15-10-2-1-9(16(18)19)7-11(10)20-12/h1-2,7,17H,3-6,8H2,(H,14,15)
InChIKeyUQXBPXXJYYQJRW-UHFFFAOYSA-N
XLogP2.31
TPSA101.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 52.31
H-Bond Donors ≤ 52
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

[1-[[(5-nitro-1,3-benzoxazol-2-yl)amino]methyl]cyclopropyl]methanol
CID 115455192
N-[(2-methylthiolan-2-yl)methyl]-6-nitro-1,3-benzoxazol-2-amine
CID 80725009
6-nitro-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1,3-benzoxazol-2-amine
CID 79883988
N-butyl-6-nitro-1,3-benzoxazol-2-amine
CID 12711470
2-methyl-1-[(6-nitro-1,3-benzoxazol-2-yl)amino]propan-2-ol
CID 79883984
N-(2-chloroprop-2-enyl)-6-nitro-1,3-benzoxazol-2-amine
CID 113464717
N-(2-methylprop-2-enyl)-6-nitro-1,3-benzoxazol-2-amine
CID 114617582
N-(2-methylbutyl)-6-nitro-1,3-benzoxazol-2-amine
CID 79881459
N-ethyl-N'-(6-nitro-1,3-benzoxazol-2-yl)propane-1,3-diamine
CID 79881765
N-(2-cyclopentylethyl)-6-nitro-1,3-benzoxazol-2-amine
CID 79881137
N-tert-butyl-2-[(6-nitro-1,3-benzoxazol-2-yl)amino]acetamide
CID 115356783
2,2-dimethyl-3-[(6-nitro-1,3-benzoxazol-2-yl)amino]propanamide
CID 106277767

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[(6-nitro-1,3-benzoxazol-2-yl)amino]methyl]cyclopropyl]ethanol?
The IUPAC name of 2-[1-[[(6-nitro-1,3-benzoxazol-2-yl)amino]methyl]cyclopropyl]ethanol (CID 114757008) is 2-[1-[[(6-nitro-1,3-benzoxazol-2-yl)amino]methyl]cyclopropyl]ethanol.
What is the SMILES notation for 2-[1-[[(6-nitro-1,3-benzoxazol-2-yl)amino]methyl]cyclopropyl]ethanol?
The canonical SMILES for 2-[1-[[(6-nitro-1,3-benzoxazol-2-yl)amino]methyl]cyclopropyl]ethanol is O=[N+]([O-])c1ccc2nc(NCC3(CCO)CC3)oc2c1.
What is the InChIKey of 2-[1-[[(6-nitro-1,3-benzoxazol-2-yl)amino]methyl]cyclopropyl]ethanol?
The InChIKey is UQXBPXXJYYQJRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c17-6-5-13(3-4-13)8-14-12-15-10-2-1-9(16(18)19)7-11(10)20-12/h1-2,7,17H,3-6,8H2,(H,14,15).
What are the key properties of 2-[1-[[(6-nitro-1,3-benzoxazol-2-yl)amino]methyl]cyclopropyl]ethanol?
2-[1-[[(6-nitro-1,3-benzoxazol-2-yl)amino]methyl]cyclopropyl]ethanol has a molecular weight of 277.28 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[(6-nitro-1,3-benzoxazol-2-yl)amino]methyl]cyclopropyl]ethanol is sourced from PubChem (CID 114757008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).