2-[(E)-2,3-dihydroinden-1-ylidenemethyl]-1-methyl-5-nitroimidazole

C14H13N3O2 — CID 6444230

IUPAC2-[(E)-2,3-dihydroinden-1-ylidenemethyl]-1-methyl-5-nitroimidazole
SMILESCn1c([N+](=O)[O-])cnc1/C=C1\CCc2ccccc21
InChIInChI=1S/C14H13N3O2/c1-16-13(15-9-14(16)17(18)19)8-11-7-6-10-4-2-3-5-12(10)11/h2-5,8-9H,6-7H2,1H3/b11-8+
InChIKeyPNKACFYLWVMMIC-DHZHZOJOSA-N
MW255.28 g/mol
LogP2.82
Rot. Bonds2

About 2-[(E)-2,3-dihydroinden-1-ylidenemethyl]-1-methyl-5-nitroimidazole

2-[(E)-2,3-dihydroinden-1-ylidenemethyl]-1-methyl-5-nitroimidazole (PubChem CID 6444230) has the molecular formula C14H13N3O2 and a molecular weight of 255.28 g/mol. Its IUPAC name is 2-[(E)-2,3-dihydroinden-1-ylidenemethyl]-1-methyl-5-nitroimidazole.

Molecular Properties

Compound Name2-[(E)-2,3-dihydroinden-1-ylidenemethyl]-1-methyl-5-nitroimidazole
PubChem CID6444230
Molecular FormulaC14H13N3O2
Molecular Weight255.28 g/mol
Exact Mass255.10
IUPAC Name2-[(E)-2,3-dihydroinden-1-ylidenemethyl]-1-methyl-5-nitroimidazole
SMILESCn1c([N+](=O)[O-])cnc1/C=C1\CCc2ccccc21
InChIInChI=1S/C14H13N3O2/c1-16-13(15-9-14(16)17(18)19)8-11-7-6-10-4-2-3-5-12(10)11/h2-5,8-9H,6-7H2,1H3/b11-8+
InChIKeyPNKACFYLWVMMIC-DHZHZOJOSA-N
XLogP2.82
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-(cyclohexylidenemethyl)-1-methyl-5-nitroimidazole
CID 13419731
(2Z)-6-[2-(dimethylamino)ethoxy]-2-[(1-methyl-5-nitroimidazol-2-yl)methylidene]-3,4-dihydronaphthalen-1-one
CID 6434498
2-[[6-[(1-methyl-5-nitroimidazol-2-yl)methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]oxy]ethyl acetate
CID 154246344
(5E)-5-[(1-methyl-5-nitroimidazol-2-yl)methylidene]furan-2-one
CID 6440004
3-(1-methyl-5-nitroimidazol-2-yl)prop-2-en-1-ol
CID 131305697
(3E)-3-[(1-methyl-5-nitroimidazol-2-yl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one
CID 134812957
1-methyl-3-(1-methyl-5-nitroimidazol-2-yl)benzimidazole-2-thione
CID 21493035
2-(iodomethyl)-1-methyl-5-nitroimidazole
CID 54503644
(2E)-2-[(3-nitro-4-propan-2-ylphenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 16796987
(2E)-2-[(4-methyl-3-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 8856367
3-[(E)-(1-methyl-5-nitroimidazol-2-yl)methylideneamino]-1,3-oxazolidin-2-one
CID 21390831
2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 4815870

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2,3-dihydroinden-1-ylidenemethyl]-1-methyl-5-nitroimidazole?
The IUPAC name of 2-[(E)-2,3-dihydroinden-1-ylidenemethyl]-1-methyl-5-nitroimidazole (CID 6444230) is 2-[(E)-2,3-dihydroinden-1-ylidenemethyl]-1-methyl-5-nitroimidazole.
What is the SMILES notation for 2-[(E)-2,3-dihydroinden-1-ylidenemethyl]-1-methyl-5-nitroimidazole?
The canonical SMILES for 2-[(E)-2,3-dihydroinden-1-ylidenemethyl]-1-methyl-5-nitroimidazole is Cn1c([N+](=O)[O-])cnc1/C=C1\CCc2ccccc21.
What is the InChIKey of 2-[(E)-2,3-dihydroinden-1-ylidenemethyl]-1-methyl-5-nitroimidazole?
The InChIKey is PNKACFYLWVMMIC-DHZHZOJOSA-N. The full InChI is InChI=1S/C14H13N3O2/c1-16-13(15-9-14(16)17(18)19)8-11-7-6-10-4-2-3-5-12(10)11/h2-5,8-9H,6-7H2,1H3/b11-8+.
What are the key properties of 2-[(E)-2,3-dihydroinden-1-ylidenemethyl]-1-methyl-5-nitroimidazole?
2-[(E)-2,3-dihydroinden-1-ylidenemethyl]-1-methyl-5-nitroimidazole has a molecular weight of 255.28 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2,3-dihydroinden-1-ylidenemethyl]-1-methyl-5-nitroimidazole is sourced from PubChem (CID 6444230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).