2-N-(2,3-dimethyl-5-nitroimidazol-4-yl)-3-ethoxycyclobutane-1,2-diamine

C11H19N5O3 — CID 103555035

IUPAC2-N-(2,3-dimethyl-5-nitroimidazol-4-yl)-3-ethoxycyclobutane-1,2-diamine
SMILESCCOC1CC(N)C1Nc1c([N+](=O)[O-])nc(C)n1C
InChIInChI=1S/C11H19N5O3/c1-4-19-8-5-7(12)9(8)14-10-11(16(17)18)13-6(2)15(10)3/h7-9,14H,4-5,12H2,1-3H3
InChIKeyDPLOTYGGKKTPTH-UHFFFAOYSA-N
MW269.31 g/mol
LogP0.55
Rot. Bonds5

About 2-N-(2,3-dimethyl-5-nitroimidazol-4-yl)-3-ethoxycyclobutane-1,2-diamine

2-N-(2,3-dimethyl-5-nitroimidazol-4-yl)-3-ethoxycyclobutane-1,2-diamine (PubChem CID 103555035) has the molecular formula C11H19N5O3 and a molecular weight of 269.31 g/mol. Its IUPAC name is 2-N-(2,3-dimethyl-5-nitroimidazol-4-yl)-3-ethoxycyclobutane-1,2-diamine.

Molecular Properties

Compound Name2-N-(2,3-dimethyl-5-nitroimidazol-4-yl)-3-ethoxycyclobutane-1,2-diamine
PubChem CID103555035
Molecular FormulaC11H19N5O3
Molecular Weight269.31 g/mol
Exact Mass269.15
IUPAC Name2-N-(2,3-dimethyl-5-nitroimidazol-4-yl)-3-ethoxycyclobutane-1,2-diamine
SMILESCCOC1CC(N)C1Nc1c([N+](=O)[O-])nc(C)n1C
InChIInChI=1S/C11H19N5O3/c1-4-19-8-5-7(12)9(8)14-10-11(16(17)18)13-6(2)15(10)3/h7-9,14H,4-5,12H2,1-3H3
InChIKeyDPLOTYGGKKTPTH-UHFFFAOYSA-N
XLogP0.55
TPSA108.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.31
LogP ≤ 50.55
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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Frequently Asked Questions

What is the IUPAC name of 2-N-(2,3-dimethyl-5-nitroimidazol-4-yl)-3-ethoxycyclobutane-1,2-diamine?
The IUPAC name of 2-N-(2,3-dimethyl-5-nitroimidazol-4-yl)-3-ethoxycyclobutane-1,2-diamine (CID 103555035) is 2-N-(2,3-dimethyl-5-nitroimidazol-4-yl)-3-ethoxycyclobutane-1,2-diamine.
What is the SMILES notation for 2-N-(2,3-dimethyl-5-nitroimidazol-4-yl)-3-ethoxycyclobutane-1,2-diamine?
The canonical SMILES for 2-N-(2,3-dimethyl-5-nitroimidazol-4-yl)-3-ethoxycyclobutane-1,2-diamine is CCOC1CC(N)C1Nc1c([N+](=O)[O-])nc(C)n1C.
What is the InChIKey of 2-N-(2,3-dimethyl-5-nitroimidazol-4-yl)-3-ethoxycyclobutane-1,2-diamine?
The InChIKey is DPLOTYGGKKTPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5O3/c1-4-19-8-5-7(12)9(8)14-10-11(16(17)18)13-6(2)15(10)3/h7-9,14H,4-5,12H2,1-3H3.
What are the key properties of 2-N-(2,3-dimethyl-5-nitroimidazol-4-yl)-3-ethoxycyclobutane-1,2-diamine?
2-N-(2,3-dimethyl-5-nitroimidazol-4-yl)-3-ethoxycyclobutane-1,2-diamine has a molecular weight of 269.31 g/mol, XLogP of 0.55, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2,3-dimethyl-5-nitroimidazol-4-yl)-3-ethoxycyclobutane-1,2-diamine is sourced from PubChem (CID 103555035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).