6-nitro-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1,3-benzoxazol-2-amine

C15H19N3O3 — CID 79883988

IUPAC6-nitro-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1,3-benzoxazol-2-amine
SMILESCC1(C)C(CNc2nc3ccc([N+](=O)[O-])cc3o2)C1(C)C
InChIInChI=1S/C15H19N3O3/c1-14(2)12(15(14,3)4)8-16-13-17-10-6-5-9(18(19)20)7-11(10)21-13/h5-7,12H,8H2,1-4H3,(H,16,17)
InChIKeyOGQPYKSYBCFNDG-UHFFFAOYSA-N
MW289.33 g/mol
LogP3.83
Rot. Bonds4

About 6-nitro-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1,3-benzoxazol-2-amine

6-nitro-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1,3-benzoxazol-2-amine (PubChem CID 79883988) has the molecular formula C15H19N3O3 and a molecular weight of 289.33 g/mol. Its IUPAC name is 6-nitro-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1,3-benzoxazol-2-amine.

Molecular Properties

Compound Name6-nitro-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1,3-benzoxazol-2-amine
PubChem CID79883988
Molecular FormulaC15H19N3O3
Molecular Weight289.33 g/mol
Exact Mass289.14
IUPAC Name6-nitro-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1,3-benzoxazol-2-amine
SMILESCC1(C)C(CNc2nc3ccc([N+](=O)[O-])cc3o2)C1(C)C
InChIInChI=1S/C15H19N3O3/c1-14(2)12(15(14,3)4)8-16-13-17-10-6-5-9(18(19)20)7-11(10)21-13/h5-7,12H,8H2,1-4H3,(H,16,17)
InChIKeyOGQPYKSYBCFNDG-UHFFFAOYSA-N
XLogP3.83
TPSA81.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 53.83
H-Bond Donors ≤ 51
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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Related Compounds

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-ethyl-N'-(6-nitro-1,3-benzoxazol-2-yl)propane-1,3-diamine
CID 79881765
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
1-N-(6-nitro-1,3-benzoxazol-2-yl)butane-1,3-diamine
CID 79883228
6-nitro-N-(thiolan-3-ylmethyl)-1,3-benzoxazol-2-amine
CID 107296777
N-(1,4-dioxan-2-ylmethyl)-6-nitro-1,3-benzoxazol-2-amine
CID 79881704
N-(2-chloroprop-2-enyl)-6-nitro-1,3-benzoxazol-2-amine
CID 113464717
N-tert-butyl-2-[(6-nitro-1,3-benzoxazol-2-yl)amino]acetamide
CID 115356783
N-(2-cyclopentylethyl)-6-nitro-1,3-benzoxazol-2-amine
CID 79881137
2,2-dimethyl-3-[(6-nitro-1,3-benzoxazol-2-yl)amino]propanamide
CID 106277767

Frequently Asked Questions

What is the IUPAC name of 6-nitro-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1,3-benzoxazol-2-amine?
The IUPAC name of 6-nitro-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1,3-benzoxazol-2-amine (CID 79883988) is 6-nitro-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1,3-benzoxazol-2-amine.
What is the SMILES notation for 6-nitro-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1,3-benzoxazol-2-amine?
The canonical SMILES for 6-nitro-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1,3-benzoxazol-2-amine is CC1(C)C(CNc2nc3ccc([N+](=O)[O-])cc3o2)C1(C)C.
What is the InChIKey of 6-nitro-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1,3-benzoxazol-2-amine?
The InChIKey is OGQPYKSYBCFNDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-14(2)12(15(14,3)4)8-16-13-17-10-6-5-9(18(19)20)7-11(10)21-13/h5-7,12H,8H2,1-4H3,(H,16,17).
What are the key properties of 6-nitro-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1,3-benzoxazol-2-amine?
6-nitro-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1,3-benzoxazol-2-amine has a molecular weight of 289.33 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 79883988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).