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

C12H21N5O2 — CID 103555044

IUPAC4-N-(2,3-dimethyl-5-nitroimidazol-4-yl)-1-N-methylcyclohexane-1,4-diamine
SMILESCNC1CCC(Nc2c([N+](=O)[O-])nc(C)n2C)CC1
InChIInChI=1S/C12H21N5O2/c1-8-14-12(17(18)19)11(16(8)3)15-10-6-4-9(13-2)5-7-10/h9-10,13,15H,4-7H2,1-3H3
InChIKeyFODPYYHRWCREFZ-UHFFFAOYSA-N
MW267.33 g/mol
LogP1.58
Rot. Bonds4

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

4-N-(2,3-dimethyl-5-nitroimidazol-4-yl)-1-N-methylcyclohexane-1,4-diamine (PubChem CID 103555044) has the molecular formula C12H21N5O2 and a molecular weight of 267.33 g/mol. Its IUPAC name is 4-N-(2,3-dimethyl-5-nitroimidazol-4-yl)-1-N-methylcyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-(2,3-dimethyl-5-nitroimidazol-4-yl)-1-N-methylcyclohexane-1,4-diamine
PubChem CID103555044
Molecular FormulaC12H21N5O2
Molecular Weight267.33 g/mol
Exact Mass267.17
IUPAC Name4-N-(2,3-dimethyl-5-nitroimidazol-4-yl)-1-N-methylcyclohexane-1,4-diamine
SMILESCNC1CCC(Nc2c([N+](=O)[O-])nc(C)n2C)CC1
InChIInChI=1S/C12H21N5O2/c1-8-14-12(17(18)19)11(16(8)3)15-10-6-4-9(13-2)5-7-10/h9-10,13,15H,4-7H2,1-3H3
InChIKeyFODPYYHRWCREFZ-UHFFFAOYSA-N
XLogP1.58
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

4-N-(2,3-dimethyl-5-nitroimidazol-4-yl)cyclohexane-1,4-diamine
CID 103554754
2,3-dimethyl-N-(4-methylcycloheptyl)-5-nitroimidazol-4-amine
CID 102809610
3-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]-1-methylpyrrolidin-2-one
CID 106258269
N-(2,3-dimethyl-5-nitroimidazol-4-yl)-3-azabicyclo[3.1.0]hexan-6-amine
CID 103554932
N-(2-ethylcyclohexyl)-2,3-dimethyl-5-nitroimidazol-4-amine
CID 103554797
3-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]-1-methylpyrrolidine-2,5-dione
CID 103554849
7-N-(2,3-dimethyl-5-nitroimidazol-4-yl)-2-oxabicyclo[3.2.0]heptane-6,7-diamine
CID 103555036
2,3-dimethyl-5-nitro-N-pyrrol-1-ylimidazol-4-amine
CID 103746170
4-(2,3-dimethyl-5-nitroimidazol-4-yl)oxypiperidine
CID 103555198
1-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]cyclopropane-1-carboxylic acid
CID 103554633
2-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]acetate
CID 7200415
2-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]propane-1,3-diol
CID 103696551

Frequently Asked Questions

What is the IUPAC name of 4-N-(2,3-dimethyl-5-nitroimidazol-4-yl)-1-N-methylcyclohexane-1,4-diamine?
The IUPAC name of 4-N-(2,3-dimethyl-5-nitroimidazol-4-yl)-1-N-methylcyclohexane-1,4-diamine (CID 103555044) is 4-N-(2,3-dimethyl-5-nitroimidazol-4-yl)-1-N-methylcyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-(2,3-dimethyl-5-nitroimidazol-4-yl)-1-N-methylcyclohexane-1,4-diamine?
The canonical SMILES for 4-N-(2,3-dimethyl-5-nitroimidazol-4-yl)-1-N-methylcyclohexane-1,4-diamine is CNC1CCC(Nc2c([N+](=O)[O-])nc(C)n2C)CC1.
What is the InChIKey of 4-N-(2,3-dimethyl-5-nitroimidazol-4-yl)-1-N-methylcyclohexane-1,4-diamine?
The InChIKey is FODPYYHRWCREFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O2/c1-8-14-12(17(18)19)11(16(8)3)15-10-6-4-9(13-2)5-7-10/h9-10,13,15H,4-7H2,1-3H3.
What are the key properties of 4-N-(2,3-dimethyl-5-nitroimidazol-4-yl)-1-N-methylcyclohexane-1,4-diamine?
4-N-(2,3-dimethyl-5-nitroimidazol-4-yl)-1-N-methylcyclohexane-1,4-diamine has a molecular weight of 267.33 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2,3-dimethyl-5-nitroimidazol-4-yl)-1-N-methylcyclohexane-1,4-diamine is sourced from PubChem (CID 103555044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).