N-cyclobutyl-6-nitro-1,3-benzoxazol-2-amine

C11H11N3O3 — CID 79881718

IUPACN-cyclobutyl-6-nitro-1,3-benzoxazol-2-amine
SMILESO=[N+]([O-])c1ccc2nc(NC3CCC3)oc2c1
InChIInChI=1S/C11H11N3O3/c15-14(16)8-4-5-9-10(6-8)17-11(13-9)12-7-2-1-3-7/h4-7H,1-3H2,(H,12,13)
InChIKeyMMLCUMKLJZJCEP-UHFFFAOYSA-N
MW233.23 g/mol
LogP2.70
Rot. Bonds3

About N-cyclobutyl-6-nitro-1,3-benzoxazol-2-amine

N-cyclobutyl-6-nitro-1,3-benzoxazol-2-amine (PubChem CID 79881718) has the molecular formula C11H11N3O3 and a molecular weight of 233.23 g/mol. Its IUPAC name is N-cyclobutyl-6-nitro-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-cyclobutyl-6-nitro-1,3-benzoxazol-2-amine
PubChem CID79881718
Molecular FormulaC11H11N3O3
Molecular Weight233.23 g/mol
Exact Mass233.08
IUPAC NameN-cyclobutyl-6-nitro-1,3-benzoxazol-2-amine
SMILESO=[N+]([O-])c1ccc2nc(NC3CCC3)oc2c1
InChIInChI=1S/C11H11N3O3/c15-14(16)8-4-5-9-10(6-8)17-11(13-9)12-7-2-1-3-7/h4-7H,1-3H2,(H,12,13)
InChIKeyMMLCUMKLJZJCEP-UHFFFAOYSA-N
XLogP2.70
TPSA81.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 52.70
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-cyclohexyl-6-nitro-1,3-benzoxazol-2-amine
CID 12711471
N-(2,2-dimethylcyclohexyl)-6-nitro-1,3-benzoxazol-2-amine
CID 79881195
N-[2-(aminomethyl)cyclohexyl]-6-nitro-1,3-benzoxazol-2-amine
CID 79883572
5-nitro-N-piperidin-4-yl-1,3-benzoxazol-2-amine
CID 58706330
N-(1-cyclohexylethyl)-6-nitro-1,3-benzoxazol-2-amine
CID 79881720
5-nitro-N-piperidin-4-yl-1,3-benzoxazol-2-amine;hydrochloride
CID 71635901
N-(3-ethylcyclohexyl)-5-nitro-1,3-benzoxazol-2-amine
CID 79881748
N-(2-cyclopentylethyl)-6-nitro-1,3-benzoxazol-2-amine
CID 79881137
5-nitro-N-(oxolan-3-yl)-1,3-benzoxazol-2-amine
CID 80712823
5-nitro-N-[(3S)-pyrrolidin-3-yl]-1,3-benzoxazol-2-amine;hydrochloride
CID 71635895
N-cyclopropyl-3-[(6-nitro-1,3-benzoxazol-2-yl)amino]propanamide
CID 79883994
6-nitro-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1,3-benzoxazol-2-amine
CID 79883988

Frequently Asked Questions

What is the IUPAC name of N-cyclobutyl-6-nitro-1,3-benzoxazol-2-amine?
The IUPAC name of N-cyclobutyl-6-nitro-1,3-benzoxazol-2-amine (CID 79881718) is N-cyclobutyl-6-nitro-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-cyclobutyl-6-nitro-1,3-benzoxazol-2-amine?
The canonical SMILES for N-cyclobutyl-6-nitro-1,3-benzoxazol-2-amine is O=[N+]([O-])c1ccc2nc(NC3CCC3)oc2c1.
What is the InChIKey of N-cyclobutyl-6-nitro-1,3-benzoxazol-2-amine?
The InChIKey is MMLCUMKLJZJCEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O3/c15-14(16)8-4-5-9-10(6-8)17-11(13-9)12-7-2-1-3-7/h4-7H,1-3H2,(H,12,13).
What are the key properties of N-cyclobutyl-6-nitro-1,3-benzoxazol-2-amine?
N-cyclobutyl-6-nitro-1,3-benzoxazol-2-amine has a molecular weight of 233.23 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclobutyl-6-nitro-1,3-benzoxazol-2-amine is sourced from PubChem (CID 79881718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).