N-(2-methylbutyl)-6-nitro-1,3-benzoxazol-2-amine

C12H15N3O3 — CID 79881459

IUPACN-(2-methylbutyl)-6-nitro-1,3-benzoxazol-2-amine
SMILESCCC(C)CNc1nc2ccc([N+](=O)[O-])cc2o1
InChIInChI=1S/C12H15N3O3/c1-3-8(2)7-13-12-14-10-5-4-9(15(16)17)6-11(10)18-12/h4-6,8H,3,7H2,1-2H3,(H,13,14)
InChIKeyVUKICLUIAPFXQJ-UHFFFAOYSA-N
MW249.27 g/mol
LogP3.19
Rot. Bonds5

About N-(2-methylbutyl)-6-nitro-1,3-benzoxazol-2-amine

N-(2-methylbutyl)-6-nitro-1,3-benzoxazol-2-amine (PubChem CID 79881459) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is N-(2-methylbutyl)-6-nitro-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-(2-methylbutyl)-6-nitro-1,3-benzoxazol-2-amine
PubChem CID79881459
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC NameN-(2-methylbutyl)-6-nitro-1,3-benzoxazol-2-amine
SMILESCCC(C)CNc1nc2ccc([N+](=O)[O-])cc2o1
InChIInChI=1S/C12H15N3O3/c1-3-8(2)7-13-12-14-10-5-4-9(15(16)17)6-11(10)18-12/h4-6,8H,3,7H2,1-2H3,(H,13,14)
InChIKeyVUKICLUIAPFXQJ-UHFFFAOYSA-N
XLogP3.19
TPSA81.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 53.19
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-(3-methoxy-2-methylpropyl)-6-nitro-1,3-benzoxazol-2-amine
CID 79881717
N-butyl-6-nitro-1,3-benzoxazol-2-amine
CID 12711470
1-N-(6-nitro-1,3-benzoxazol-2-yl)butane-1,3-diamine
CID 79883228
N-(2-methylprop-2-enyl)-6-nitro-1,3-benzoxazol-2-amine
CID 114617582
6-nitro-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1,3-benzoxazol-2-amine
CID 79883988
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
1-N,1-N-dimethyl-2-N-(6-nitro-1,3-benzoxazol-2-yl)propane-1,2-diamine
CID 82939171
N,N-dimethyl-3-[(6-nitro-1,3-benzoxazol-2-yl)amino]propanamide
CID 79882379
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
2,2-dimethyl-3-[(6-nitro-1,3-benzoxazol-2-yl)amino]propanamide
CID 106277767

Frequently Asked Questions

What is the IUPAC name of N-(2-methylbutyl)-6-nitro-1,3-benzoxazol-2-amine?
The IUPAC name of N-(2-methylbutyl)-6-nitro-1,3-benzoxazol-2-amine (CID 79881459) is N-(2-methylbutyl)-6-nitro-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-(2-methylbutyl)-6-nitro-1,3-benzoxazol-2-amine?
The canonical SMILES for N-(2-methylbutyl)-6-nitro-1,3-benzoxazol-2-amine is CCC(C)CNc1nc2ccc([N+](=O)[O-])cc2o1.
What is the InChIKey of N-(2-methylbutyl)-6-nitro-1,3-benzoxazol-2-amine?
The InChIKey is VUKICLUIAPFXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c1-3-8(2)7-13-12-14-10-5-4-9(15(16)17)6-11(10)18-12/h4-6,8H,3,7H2,1-2H3,(H,13,14).
What are the key properties of N-(2-methylbutyl)-6-nitro-1,3-benzoxazol-2-amine?
N-(2-methylbutyl)-6-nitro-1,3-benzoxazol-2-amine has a molecular weight of 249.27 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylbutyl)-6-nitro-1,3-benzoxazol-2-amine is sourced from PubChem (CID 79881459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).