2-methyl-1-[(1S,4R)-4-(2-methyl-4-nitroimidazol-1-yl)cyclopent-2-en-1-yl]-4-nitroimidazole

C13H14N6O4 — CID 10781787

IUPAC2-methyl-1-[(1S,4R)-4-(2-methyl-4-nitroimidazol-1-yl)cyclopent-2-en-1-yl]-4-nitroimidazole
SMILESCc1nc([N+](=O)[O-])cn1[C@@H]1C=C[C@H](n2cc([N+](=O)[O-])nc2C)C1
InChIInChI=1S/C13H14N6O4/c1-8-14-12(18(20)21)6-16(8)10-3-4-11(5-10)17-7-13(19(22)23)15-9(17)2/h3-4,6-7,10-11H,5H2,1-2H3/t10-,11+
InChIKeyZBSDLEKWHAXKKW-PHIMTYICSA-N
MW318.29 g/mol
LogP2.26
Rot. Bonds4

About 2-methyl-1-[(1S,4R)-4-(2-methyl-4-nitroimidazol-1-yl)cyclopent-2-en-1-yl]-4-nitroimidazole

2-methyl-1-[(1S,4R)-4-(2-methyl-4-nitroimidazol-1-yl)cyclopent-2-en-1-yl]-4-nitroimidazole (PubChem CID 10781787) has the molecular formula C13H14N6O4 and a molecular weight of 318.29 g/mol. Its IUPAC name is 2-methyl-1-[(1S,4R)-4-(2-methyl-4-nitroimidazol-1-yl)cyclopent-2-en-1-yl]-4-nitroimidazole.

Molecular Properties

Compound Name2-methyl-1-[(1S,4R)-4-(2-methyl-4-nitroimidazol-1-yl)cyclopent-2-en-1-yl]-4-nitroimidazole
PubChem CID10781787
Molecular FormulaC13H14N6O4
Molecular Weight318.29 g/mol
Exact Mass318.11
IUPAC Name2-methyl-1-[(1S,4R)-4-(2-methyl-4-nitroimidazol-1-yl)cyclopent-2-en-1-yl]-4-nitroimidazole
SMILESCc1nc([N+](=O)[O-])cn1[C@@H]1C=C[C@H](n2cc([N+](=O)[O-])nc2C)C1
InChIInChI=1S/C13H14N6O4/c1-8-14-12(18(20)21)6-16(8)10-3-4-11(5-10)17-7-13(19(22)23)15-9(17)2/h3-4,6-7,10-11H,5H2,1-2H3/t10-,11+
InChIKeyZBSDLEKWHAXKKW-PHIMTYICSA-N
XLogP2.26
TPSA121.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.29
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-methyl-1-[(1S,4R)-4-(2-methyl-4-nitroimidazol-1-yl)cyclopent-2-en-1-yl]-4-nitroimidazole?
The IUPAC name of 2-methyl-1-[(1S,4R)-4-(2-methyl-4-nitroimidazol-1-yl)cyclopent-2-en-1-yl]-4-nitroimidazole (CID 10781787) is 2-methyl-1-[(1S,4R)-4-(2-methyl-4-nitroimidazol-1-yl)cyclopent-2-en-1-yl]-4-nitroimidazole.
What is the SMILES notation for 2-methyl-1-[(1S,4R)-4-(2-methyl-4-nitroimidazol-1-yl)cyclopent-2-en-1-yl]-4-nitroimidazole?
The canonical SMILES for 2-methyl-1-[(1S,4R)-4-(2-methyl-4-nitroimidazol-1-yl)cyclopent-2-en-1-yl]-4-nitroimidazole is Cc1nc([N+](=O)[O-])cn1[C@@H]1C=C[C@H](n2cc([N+](=O)[O-])nc2C)C1.
What is the InChIKey of 2-methyl-1-[(1S,4R)-4-(2-methyl-4-nitroimidazol-1-yl)cyclopent-2-en-1-yl]-4-nitroimidazole?
The InChIKey is ZBSDLEKWHAXKKW-PHIMTYICSA-N. The full InChI is InChI=1S/C13H14N6O4/c1-8-14-12(18(20)21)6-16(8)10-3-4-11(5-10)17-7-13(19(22)23)15-9(17)2/h3-4,6-7,10-11H,5H2,1-2H3/t10-,11+.
What are the key properties of 2-methyl-1-[(1S,4R)-4-(2-methyl-4-nitroimidazol-1-yl)cyclopent-2-en-1-yl]-4-nitroimidazole?
2-methyl-1-[(1S,4R)-4-(2-methyl-4-nitroimidazol-1-yl)cyclopent-2-en-1-yl]-4-nitroimidazole has a molecular weight of 318.29 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(1S,4R)-4-(2-methyl-4-nitroimidazol-1-yl)cyclopent-2-en-1-yl]-4-nitroimidazole is sourced from PubChem (CID 10781787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).