3-ethoxy-2-N-(5-nitro-1,3-benzoxazol-2-yl)cyclobutane-1,2-diamine

C13H16N4O4 — CID 79883580

IUPAC3-ethoxy-2-N-(5-nitro-1,3-benzoxazol-2-yl)cyclobutane-1,2-diamine
SMILESCCOC1CC(N)C1Nc1nc2cc([N+](=O)[O-])ccc2o1
InChIInChI=1S/C13H16N4O4/c1-2-20-11-6-8(14)12(11)16-13-15-9-5-7(17(18)19)3-4-10(9)21-13/h3-5,8,11-12H,2,6,14H2,1H3,(H,15,16)
InChIKeyRVINFMUEOFYXTG-UHFFFAOYSA-N
MW292.30 g/mol
LogP1.65
Rot. Bonds5

About 3-ethoxy-2-N-(5-nitro-1,3-benzoxazol-2-yl)cyclobutane-1,2-diamine

3-ethoxy-2-N-(5-nitro-1,3-benzoxazol-2-yl)cyclobutane-1,2-diamine (PubChem CID 79883580) has the molecular formula C13H16N4O4 and a molecular weight of 292.30 g/mol. Its IUPAC name is 3-ethoxy-2-N-(5-nitro-1,3-benzoxazol-2-yl)cyclobutane-1,2-diamine.

Molecular Properties

Compound Name3-ethoxy-2-N-(5-nitro-1,3-benzoxazol-2-yl)cyclobutane-1,2-diamine
PubChem CID79883580
Molecular FormulaC13H16N4O4
Molecular Weight292.30 g/mol
Exact Mass292.12
IUPAC Name3-ethoxy-2-N-(5-nitro-1,3-benzoxazol-2-yl)cyclobutane-1,2-diamine
SMILESCCOC1CC(N)C1Nc1nc2cc([N+](=O)[O-])ccc2o1
InChIInChI=1S/C13H16N4O4/c1-2-20-11-6-8(14)12(11)16-13-15-9-5-7(17(18)19)3-4-10(9)21-13/h3-5,8,11-12H,2,6,14H2,1H3,(H,15,16)
InChIKeyRVINFMUEOFYXTG-UHFFFAOYSA-N
XLogP1.65
TPSA116.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

3-ethoxy-2-N-(5-nitro-2-pyridinyl)cyclobutane-1,2-diamine
CID 66196866
N-(3-ethylcyclohexyl)-5-nitro-1,3-benzoxazol-2-amine
CID 79881748
ethyl 2-[(5-nitro-1,3-benzoxazol-2-yl)amino]acetate
CID 79883961
N-(2-ethoxyethyl)-5-nitro-1,3-benzoxazol-2-amine
CID 79882875
5-nitro-N-piperidin-4-yl-1,3-benzoxazol-2-amine
CID 58706330
5-nitro-N-(oxolan-3-yl)-1,3-benzoxazol-2-amine
CID 80712823
5-nitro-N-piperidin-4-yl-1,3-benzoxazol-2-amine;hydrochloride
CID 71635901
N-[1-[(3-ethoxy-4-methylphenyl)methyl]piperidin-4-yl]-5-nitro-1,3-benzoxazol-2-amine
CID 68696420
N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-5-nitro-1,3-benzoxazol-2-amine
CID 46882579
5-nitro-N-[(3S)-pyrrolidin-3-yl]-1,3-benzoxazol-2-amine;hydrochloride
CID 71635895
N-(2-amino-4-ethoxycyclobutyl)-2-(3-nitrophenyl)acetamide
CID 104541091
N-(2-amino-4-ethoxycyclobutyl)-2-fluoro-4-nitrobenzamide
CID 66197224

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-2-N-(5-nitro-1,3-benzoxazol-2-yl)cyclobutane-1,2-diamine?
The IUPAC name of 3-ethoxy-2-N-(5-nitro-1,3-benzoxazol-2-yl)cyclobutane-1,2-diamine (CID 79883580) is 3-ethoxy-2-N-(5-nitro-1,3-benzoxazol-2-yl)cyclobutane-1,2-diamine.
What is the SMILES notation for 3-ethoxy-2-N-(5-nitro-1,3-benzoxazol-2-yl)cyclobutane-1,2-diamine?
The canonical SMILES for 3-ethoxy-2-N-(5-nitro-1,3-benzoxazol-2-yl)cyclobutane-1,2-diamine is CCOC1CC(N)C1Nc1nc2cc([N+](=O)[O-])ccc2o1.
What is the InChIKey of 3-ethoxy-2-N-(5-nitro-1,3-benzoxazol-2-yl)cyclobutane-1,2-diamine?
The InChIKey is RVINFMUEOFYXTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O4/c1-2-20-11-6-8(14)12(11)16-13-15-9-5-7(17(18)19)3-4-10(9)21-13/h3-5,8,11-12H,2,6,14H2,1H3,(H,15,16).
What are the key properties of 3-ethoxy-2-N-(5-nitro-1,3-benzoxazol-2-yl)cyclobutane-1,2-diamine?
3-ethoxy-2-N-(5-nitro-1,3-benzoxazol-2-yl)cyclobutane-1,2-diamine has a molecular weight of 292.30 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-2-N-(5-nitro-1,3-benzoxazol-2-yl)cyclobutane-1,2-diamine is sourced from PubChem (CID 79883580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).