3-ethoxy-2-N-(4-nitro-1,3-benzoxazol-2-yl)cyclobutane-1,2-diamine

C13H16N4O4 — CID 79883582

IUPAC3-ethoxy-2-N-(4-nitro-1,3-benzoxazol-2-yl)cyclobutane-1,2-diamine
SMILESCCOC1CC(N)C1Nc1nc2c([N+](=O)[O-])cccc2o1
InChIInChI=1S/C13H16N4O4/c1-2-20-10-6-7(14)11(10)15-13-16-12-8(17(18)19)4-3-5-9(12)21-13/h3-5,7,10-11H,2,6,14H2,1H3,(H,15,16)
InChIKeyZMTKMJCPXMCQGE-UHFFFAOYSA-N
MW292.30 g/mol
LogP1.65
Rot. Bonds5

About 3-ethoxy-2-N-(4-nitro-1,3-benzoxazol-2-yl)cyclobutane-1,2-diamine

3-ethoxy-2-N-(4-nitro-1,3-benzoxazol-2-yl)cyclobutane-1,2-diamine (PubChem CID 79883582) has the molecular formula C13H16N4O4 and a molecular weight of 292.30 g/mol. Its IUPAC name is 3-ethoxy-2-N-(4-nitro-1,3-benzoxazol-2-yl)cyclobutane-1,2-diamine.

Molecular Properties

Compound Name3-ethoxy-2-N-(4-nitro-1,3-benzoxazol-2-yl)cyclobutane-1,2-diamine
PubChem CID79883582
Molecular FormulaC13H16N4O4
Molecular Weight292.30 g/mol
Exact Mass292.12
IUPAC Name3-ethoxy-2-N-(4-nitro-1,3-benzoxazol-2-yl)cyclobutane-1,2-diamine
SMILESCCOC1CC(N)C1Nc1nc2c([N+](=O)[O-])cccc2o1
InChIInChI=1S/C13H16N4O4/c1-2-20-10-6-7(14)11(10)15-13-16-12-8(17(18)19)4-3-5-9(12)21-13/h3-5,7,10-11H,2,6,14H2,1H3,(H,15,16)
InChIKeyZMTKMJCPXMCQGE-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-1,3-benzoxazol-2-yl)cyclobutane-1,2-diamine
CID 79883580
N-ethyl-4-nitro-1,3-benzoxazol-2-amine
CID 79881998
N-(1-ethylpiperidin-4-yl)-4-nitro-1,3-benzoxazol-2-amine
CID 79883777
3-ethoxy-2-N-(4-methyl-3-nitrophenyl)cyclobutane-1,2-diamine
CID 66196290
2-N-(2,3-difluoro-6-nitrophenyl)-3-ethoxycyclobutane-1,2-diamine
CID 66196688
N-(3-methylcyclohexyl)-4-nitro-1,3-benzoxazol-2-amine
CID 79882624
3-ethoxy-2-N-(5-nitro-2-pyridinyl)cyclobutane-1,2-diamine
CID 66196866
4-[(2-amino-4-ethoxycyclobutyl)amino]-3-nitrobenzonitrile
CID 66195148
N-(2-methylpiperidin-3-yl)-4-nitro-1,3-benzoxazol-2-amine
CID 114695633
N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-4-nitro-1,3-benzoxazol-2-amine
CID 66912138
N-hexyl-4-nitro-1,3-benzoxazol-2-amine
CID 79883549
N-(3-ethylpentan-2-yl)-4-nitro-1,3-benzoxazol-2-amine
CID 79883210

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-2-N-(4-nitro-1,3-benzoxazol-2-yl)cyclobutane-1,2-diamine?
The IUPAC name of 3-ethoxy-2-N-(4-nitro-1,3-benzoxazol-2-yl)cyclobutane-1,2-diamine (CID 79883582) is 3-ethoxy-2-N-(4-nitro-1,3-benzoxazol-2-yl)cyclobutane-1,2-diamine.
What is the SMILES notation for 3-ethoxy-2-N-(4-nitro-1,3-benzoxazol-2-yl)cyclobutane-1,2-diamine?
The canonical SMILES for 3-ethoxy-2-N-(4-nitro-1,3-benzoxazol-2-yl)cyclobutane-1,2-diamine is CCOC1CC(N)C1Nc1nc2c([N+](=O)[O-])cccc2o1.
What is the InChIKey of 3-ethoxy-2-N-(4-nitro-1,3-benzoxazol-2-yl)cyclobutane-1,2-diamine?
The InChIKey is ZMTKMJCPXMCQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O4/c1-2-20-10-6-7(14)11(10)15-13-16-12-8(17(18)19)4-3-5-9(12)21-13/h3-5,7,10-11H,2,6,14H2,1H3,(H,15,16).
What are the key properties of 3-ethoxy-2-N-(4-nitro-1,3-benzoxazol-2-yl)cyclobutane-1,2-diamine?
3-ethoxy-2-N-(4-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-(4-nitro-1,3-benzoxazol-2-yl)cyclobutane-1,2-diamine is sourced from PubChem (CID 79883582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).