2-methyl-1-[(6-nitro-1,3-benzoxazol-2-yl)amino]propan-2-ol

C11H13N3O4 — CID 79883984

IUPAC2-methyl-1-[(6-nitro-1,3-benzoxazol-2-yl)amino]propan-2-ol
SMILESCC(C)(O)CNc1nc2ccc([N+](=O)[O-])cc2o1
InChIInChI=1S/C11H13N3O4/c1-11(2,15)6-12-10-13-8-4-3-7(14(16)17)5-9(8)18-10/h3-5,15H,6H2,1-2H3,(H,12,13)
InChIKeyHERROWCXXPVMEA-UHFFFAOYSA-N
MW251.24 g/mol
LogP1.92
Rot. Bonds4

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

2-methyl-1-[(6-nitro-1,3-benzoxazol-2-yl)amino]propan-2-ol (PubChem CID 79883984) has the molecular formula C11H13N3O4 and a molecular weight of 251.24 g/mol. Its IUPAC name is 2-methyl-1-[(6-nitro-1,3-benzoxazol-2-yl)amino]propan-2-ol.

Molecular Properties

Compound Name2-methyl-1-[(6-nitro-1,3-benzoxazol-2-yl)amino]propan-2-ol
PubChem CID79883984
Molecular FormulaC11H13N3O4
Molecular Weight251.24 g/mol
Exact Mass251.09
IUPAC Name2-methyl-1-[(6-nitro-1,3-benzoxazol-2-yl)amino]propan-2-ol
SMILESCC(C)(O)CNc1nc2ccc([N+](=O)[O-])cc2o1
InChIInChI=1S/C11H13N3O4/c1-11(2,15)6-12-10-13-8-4-3-7(14(16)17)5-9(8)18-10/h3-5,15H,6H2,1-2H3,(H,12,13)
InChIKeyHERROWCXXPVMEA-UHFFFAOYSA-N
XLogP1.92
TPSA101.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 51.92
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

2,2-dimethyl-3-[(6-nitro-1,3-benzoxazol-2-yl)amino]propanamide
CID 106277767
N-(2-methylprop-2-enyl)-6-nitro-1,3-benzoxazol-2-amine
CID 114617582
N-tert-butyl-2-[(6-nitro-1,3-benzoxazol-2-yl)amino]acetamide
CID 115356783
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
N-(2-chloroprop-2-enyl)-6-nitro-1,3-benzoxazol-2-amine
CID 113464717
N-[(4-aminophenyl)methyl]-6-nitro-1,3-benzoxazol-2-amine
CID 116650460
N-(2-methylbutyl)-6-nitro-1,3-benzoxazol-2-amine
CID 79881459
N,N-dimethyl-3-[(6-nitro-1,3-benzoxazol-2-yl)amino]propanamide
CID 79882379
1-N-(6-nitro-1,3-benzoxazol-2-yl)butane-1,3-diamine
CID 79883228
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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(6-nitro-1,3-benzoxazol-2-yl)amino]propan-2-ol?
The IUPAC name of 2-methyl-1-[(6-nitro-1,3-benzoxazol-2-yl)amino]propan-2-ol (CID 79883984) is 2-methyl-1-[(6-nitro-1,3-benzoxazol-2-yl)amino]propan-2-ol.
What is the SMILES notation for 2-methyl-1-[(6-nitro-1,3-benzoxazol-2-yl)amino]propan-2-ol?
The canonical SMILES for 2-methyl-1-[(6-nitro-1,3-benzoxazol-2-yl)amino]propan-2-ol is CC(C)(O)CNc1nc2ccc([N+](=O)[O-])cc2o1.
What is the InChIKey of 2-methyl-1-[(6-nitro-1,3-benzoxazol-2-yl)amino]propan-2-ol?
The InChIKey is HERROWCXXPVMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O4/c1-11(2,15)6-12-10-13-8-4-3-7(14(16)17)5-9(8)18-10/h3-5,15H,6H2,1-2H3,(H,12,13).
What are the key properties of 2-methyl-1-[(6-nitro-1,3-benzoxazol-2-yl)amino]propan-2-ol?
2-methyl-1-[(6-nitro-1,3-benzoxazol-2-yl)amino]propan-2-ol has a molecular weight of 251.24 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(6-nitro-1,3-benzoxazol-2-yl)amino]propan-2-ol is sourced from PubChem (CID 79883984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).