2,6-dimethyl-4-(3-methyl-5-nitroimidazol-4-yl)-1,4-dihydropyridine-3,5-dicarbonitrile

C13H12N6O2 — CID 10779388

IUPAC2,6-dimethyl-4-(3-methyl-5-nitroimidazol-4-yl)-1,4-dihydropyridine-3,5-dicarbonitrile
SMILESCC1=C(C#N)C(c2c([N+](=O)[O-])ncn2C)C(C#N)=C(C)N1
InChIInChI=1S/C13H12N6O2/c1-7-9(4-14)11(10(5-15)8(2)17-7)12-13(19(20)21)16-6-18(12)3/h6,11,17H,1-3H3
InChIKeyBBWMYZFMIYXKFK-UHFFFAOYSA-N
MW284.28 g/mol
LogP1.61
Rot. Bonds2

About 2,6-dimethyl-4-(3-methyl-5-nitroimidazol-4-yl)-1,4-dihydropyridine-3,5-dicarbonitrile

2,6-dimethyl-4-(3-methyl-5-nitroimidazol-4-yl)-1,4-dihydropyridine-3,5-dicarbonitrile (PubChem CID 10779388) has the molecular formula C13H12N6O2 and a molecular weight of 284.28 g/mol. Its IUPAC name is 2,6-dimethyl-4-(3-methyl-5-nitroimidazol-4-yl)-1,4-dihydropyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2,6-dimethyl-4-(3-methyl-5-nitroimidazol-4-yl)-1,4-dihydropyridine-3,5-dicarbonitrile
PubChem CID10779388
Molecular FormulaC13H12N6O2
Molecular Weight284.28 g/mol
Exact Mass284.10
IUPAC Name2,6-dimethyl-4-(3-methyl-5-nitroimidazol-4-yl)-1,4-dihydropyridine-3,5-dicarbonitrile
SMILESCC1=C(C#N)C(c2c([N+](=O)[O-])ncn2C)C(C#N)=C(C)N1
InChIInChI=1S/C13H12N6O2/c1-7-9(4-14)11(10(5-15)8(2)17-7)12-13(19(20)21)16-6-18(12)3/h6,11,17H,1-3H3
InChIKeyBBWMYZFMIYXKFK-UHFFFAOYSA-N
XLogP1.61
TPSA120.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 51.61
H-Bond Donors ≤ 51
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-O-ethyl 5-O-(3-nitrooxypropyl) 2,6-dimethyl-4-(3-methyl-5-nitroimidazol-4-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10950484
4-(2-hydroxy-3-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile
CID 5222990
1-(3-methyl-5-nitroimidazol-4-yl)azetidin-3-amine
CID 65249522
O-(3-methyl-5-nitroimidazol-4-yl)hydroxylamine
CID 79420788
1-(azetidin-3-yl)-4-(3-methyl-5-nitroimidazol-4-yl)piperazine
CID 66201823
4-(6-chloro-3-pyridinyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile
CID 51057968
2,6-dimethyl-4-pyridin-2-yl-1,4-dihydropyridine-3,5-dicarbonitrile
CID 21293070
(3R)-3-methyl-1-(3-methyl-5-nitroimidazol-4-yl)piperazine
CID 94450680
N-(azetidin-3-yl)-3-methyl-5-nitroimidazol-4-amine
CID 66185866
N-but-3-yn-2-yl-3-methyl-5-nitroimidazol-4-amine
CID 114382927
2-[(3-methyl-5-nitroimidazol-4-yl)amino]-5-nitrobenzonitrile
CID 3850275
5-(2-chloro-4-methylpentan-3-yl)-1-methyl-4-nitroimidazole
CID 63205580

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-(3-methyl-5-nitroimidazol-4-yl)-1,4-dihydropyridine-3,5-dicarbonitrile?
The IUPAC name of 2,6-dimethyl-4-(3-methyl-5-nitroimidazol-4-yl)-1,4-dihydropyridine-3,5-dicarbonitrile (CID 10779388) is 2,6-dimethyl-4-(3-methyl-5-nitroimidazol-4-yl)-1,4-dihydropyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2,6-dimethyl-4-(3-methyl-5-nitroimidazol-4-yl)-1,4-dihydropyridine-3,5-dicarbonitrile?
The canonical SMILES for 2,6-dimethyl-4-(3-methyl-5-nitroimidazol-4-yl)-1,4-dihydropyridine-3,5-dicarbonitrile is CC1=C(C#N)C(c2c([N+](=O)[O-])ncn2C)C(C#N)=C(C)N1.
What is the InChIKey of 2,6-dimethyl-4-(3-methyl-5-nitroimidazol-4-yl)-1,4-dihydropyridine-3,5-dicarbonitrile?
The InChIKey is BBWMYZFMIYXKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N6O2/c1-7-9(4-14)11(10(5-15)8(2)17-7)12-13(19(20)21)16-6-18(12)3/h6,11,17H,1-3H3.
What are the key properties of 2,6-dimethyl-4-(3-methyl-5-nitroimidazol-4-yl)-1,4-dihydropyridine-3,5-dicarbonitrile?
2,6-dimethyl-4-(3-methyl-5-nitroimidazol-4-yl)-1,4-dihydropyridine-3,5-dicarbonitrile has a molecular weight of 284.28 g/mol, XLogP of 1.61, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-(3-methyl-5-nitroimidazol-4-yl)-1,4-dihydropyridine-3,5-dicarbonitrile is sourced from PubChem (CID 10779388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).