7-N-(2,3-dimethyl-5-nitroimidazol-4-yl)-2-oxabicyclo[3.2.0]heptane-6,7-diamine

C11H17N5O3 — CID 103555036

IUPAC7-N-(2,3-dimethyl-5-nitroimidazol-4-yl)-2-oxabicyclo[3.2.0]heptane-6,7-diamine
SMILESCc1nc([N+](=O)[O-])c(NC2C(N)C3CCOC32)n1C
InChIInChI=1S/C11H17N5O3/c1-5-13-11(16(17)18)10(15(5)2)14-8-7(12)6-3-4-19-9(6)8/h6-9,14H,3-4,12H2,1-2H3
InChIKeyTUUIFOGQQJFBHU-UHFFFAOYSA-N
MW267.29 g/mol
LogP0.16
Rot. Bonds3

About 7-N-(2,3-dimethyl-5-nitroimidazol-4-yl)-2-oxabicyclo[3.2.0]heptane-6,7-diamine

7-N-(2,3-dimethyl-5-nitroimidazol-4-yl)-2-oxabicyclo[3.2.0]heptane-6,7-diamine (PubChem CID 103555036) has the molecular formula C11H17N5O3 and a molecular weight of 267.29 g/mol. Its IUPAC name is 7-N-(2,3-dimethyl-5-nitroimidazol-4-yl)-2-oxabicyclo[3.2.0]heptane-6,7-diamine.

Molecular Properties

Compound Name7-N-(2,3-dimethyl-5-nitroimidazol-4-yl)-2-oxabicyclo[3.2.0]heptane-6,7-diamine
PubChem CID103555036
Molecular FormulaC11H17N5O3
Molecular Weight267.29 g/mol
Exact Mass267.13
IUPAC Name7-N-(2,3-dimethyl-5-nitroimidazol-4-yl)-2-oxabicyclo[3.2.0]heptane-6,7-diamine
SMILESCc1nc([N+](=O)[O-])c(NC2C(N)C3CCOC32)n1C
InChIInChI=1S/C11H17N5O3/c1-5-13-11(16(17)18)10(15(5)2)14-8-7(12)6-3-4-19-9(6)8/h6-9,14H,3-4,12H2,1-2H3
InChIKeyTUUIFOGQQJFBHU-UHFFFAOYSA-N
XLogP0.16
TPSA108.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 50.16
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-methyl-N-[(2R)-2-morpholin-4-yl-2-[(3S)-oxolan-3-yl]ethyl]-5-nitroimidazol-4-amine
CID 31658077
3-methyl-N-[(2S)-2-morpholin-4-yl-2-[(3S)-oxolan-3-yl]ethyl]-5-nitroimidazol-4-amine
CID 31658081
3-methyl-N-[(2R)-2-morpholin-4-yl-2-[(3R)-oxolan-3-yl]ethyl]-5-nitroimidazol-4-amine
CID 31658085
3-methyl-N-[(2S)-2-morpholin-4-yl-2-[(3R)-oxolan-3-yl]ethyl]-5-nitroimidazol-4-amine
CID 31658089
3-methyl-N-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]-5-nitroimidazol-4-amine
CID 42943744
3-methyl-5-nitro-N-[1-(oxolan-2-yl)ethyl]imidazol-4-amine
CID 43421926
7-N-(3-methyl-5-nitroimidazol-4-yl)-2-oxabicyclo[3.2.0]heptane-6,7-diamine
CID 66211319
8-N-(3-methyl-5-nitroimidazol-4-yl)-2-oxabicyclo[4.2.0]octane-7,8-diamine
CID 66213119
2,3-dimethyl-5-nitro-N-[1-(oxolan-2-yl)ethyl]imidazol-4-amine
CID 103554783
2,3-dimethyl-5-nitro-N-[1-(oxolan-3-yl)ethyl]imidazol-4-amine
CID 103554913
N-[2-(4-aminocyclohexyl)oxyethyl]-2,3-dimethyl-5-nitroimidazol-4-amine
CID 103554999
2-N-(2,3-dimethyl-5-nitroimidazol-4-yl)-3-ethoxycyclobutane-1,2-diamine
CID 103555035

Frequently Asked Questions

What is the IUPAC name of 7-N-(2,3-dimethyl-5-nitroimidazol-4-yl)-2-oxabicyclo[3.2.0]heptane-6,7-diamine?
The IUPAC name of 7-N-(2,3-dimethyl-5-nitroimidazol-4-yl)-2-oxabicyclo[3.2.0]heptane-6,7-diamine (CID 103555036) is 7-N-(2,3-dimethyl-5-nitroimidazol-4-yl)-2-oxabicyclo[3.2.0]heptane-6,7-diamine.
What is the SMILES notation for 7-N-(2,3-dimethyl-5-nitroimidazol-4-yl)-2-oxabicyclo[3.2.0]heptane-6,7-diamine?
The canonical SMILES for 7-N-(2,3-dimethyl-5-nitroimidazol-4-yl)-2-oxabicyclo[3.2.0]heptane-6,7-diamine is Cc1nc([N+](=O)[O-])c(NC2C(N)C3CCOC32)n1C.
What is the InChIKey of 7-N-(2,3-dimethyl-5-nitroimidazol-4-yl)-2-oxabicyclo[3.2.0]heptane-6,7-diamine?
The InChIKey is TUUIFOGQQJFBHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O3/c1-5-13-11(16(17)18)10(15(5)2)14-8-7(12)6-3-4-19-9(6)8/h6-9,14H,3-4,12H2,1-2H3.
What are the key properties of 7-N-(2,3-dimethyl-5-nitroimidazol-4-yl)-2-oxabicyclo[3.2.0]heptane-6,7-diamine?
7-N-(2,3-dimethyl-5-nitroimidazol-4-yl)-2-oxabicyclo[3.2.0]heptane-6,7-diamine has a molecular weight of 267.29 g/mol, XLogP of 0.16, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-(2,3-dimethyl-5-nitroimidazol-4-yl)-2-oxabicyclo[3.2.0]heptane-6,7-diamine is sourced from PubChem (CID 103555036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).