[(1R,2R)-1-(4-nitroimidazol-1-yl)-2,3-dihydro-1H-inden-2-yl] acetate

C14H13N3O4 — CID 59976143

IUPAC[(1R,2R)-1-(4-nitroimidazol-1-yl)-2,3-dihydro-1H-inden-2-yl] acetate
SMILESCC(=O)O[C@@H]1Cc2ccccc2[C@H]1n1cnc([N+](=O)[O-])c1
InChIInChI=1S/C14H13N3O4/c1-9(18)21-12-6-10-4-2-3-5-11(10)14(12)16-7-13(15-8-16)17(19)20/h2-5,7-8,12,14H,6H2,1H3/t12-,14-/m1/s1
InChIKeySJJIILJKOKWWRW-TZMCWYRMSA-N
MW287.28 g/mol
LogP1.87
Rot. Bonds3

About [(1R,2R)-1-(4-nitroimidazol-1-yl)-2,3-dihydro-1H-inden-2-yl] acetate

[(1R,2R)-1-(4-nitroimidazol-1-yl)-2,3-dihydro-1H-inden-2-yl] acetate (PubChem CID 59976143) has the molecular formula C14H13N3O4 and a molecular weight of 287.28 g/mol. Its IUPAC name is [(1R,2R)-1-(4-nitroimidazol-1-yl)-2,3-dihydro-1H-inden-2-yl] acetate.

Molecular Properties

Compound Name[(1R,2R)-1-(4-nitroimidazol-1-yl)-2,3-dihydro-1H-inden-2-yl] acetate
PubChem CID59976143
Molecular FormulaC14H13N3O4
Molecular Weight287.28 g/mol
Exact Mass287.09
IUPAC Name[(1R,2R)-1-(4-nitroimidazol-1-yl)-2,3-dihydro-1H-inden-2-yl] acetate
SMILESCC(=O)O[C@@H]1Cc2ccccc2[C@H]1n1cnc([N+](=O)[O-])c1
InChIInChI=1S/C14H13N3O4/c1-9(18)21-12-6-10-4-2-3-5-11(10)14(12)16-7-13(15-8-16)17(19)20/h2-5,7-8,12,14H,6H2,1H3/t12-,14-/m1/s1
InChIKeySJJIILJKOKWWRW-TZMCWYRMSA-N
XLogP1.87
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 51.87
H-Bond Donors ≤ 50
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

[1-(1,3-dioxoisoindol-2-yl)-2,3-dihydro-1H-inden-2-yl] acetate
CID 139247553
(5S,6R)-6-(4-nitroimidazol-1-yl)-3,5-diphenylcyclohex-2-en-1-one
CID 95988462
[(2R)-1-[4-[[5-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-(phenylmethoxymethyl)hexanoyl]amino]imidazol-1-yl]-2,3-dihydro-1H-inden-2-yl] acetate
CID 59103154
[(2R,3R)-3-sulfanyl-1,2,3,4-tetrahydronaphthalen-2-yl] acetate
CID 170177717
acetyloxy-(3-acetyloxy-1,2,3,4-tetrahydronaphthalen-2-yl)mercury
CID 16683715
4-nitro-1-(oxetan-3-yl)imidazole
CID 86684519
4-nitro-1-(oxetan-2-yl)imidazole
CID 172838816
7-bicyclo[4.2.0]octa-1,3,5-trienyl acetate;carbon monoxide;chromium
CID 134872418
[(1R,2R)-2-chloro-2,3-dihydro-1H-inden-1-yl] acetate
CID 12616569
[(1R,9R,13S,14R)-14-acetyloxy-13-tricyclo[7.4.1.02,7]tetradeca-2,4,6-trienyl] acetate
CID 10804321
1-(1-methylpyrrolidin-3-yl)-4-nitroimidazole
CID 121248293
[(1R,2S)-1-[(3,6-diethylpyrazin-2-yl)amino]-2,3-dihydro-1H-inden-2-yl] acetate
CID 58710615

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-1-(4-nitroimidazol-1-yl)-2,3-dihydro-1H-inden-2-yl] acetate?
The IUPAC name of [(1R,2R)-1-(4-nitroimidazol-1-yl)-2,3-dihydro-1H-inden-2-yl] acetate (CID 59976143) is [(1R,2R)-1-(4-nitroimidazol-1-yl)-2,3-dihydro-1H-inden-2-yl] acetate.
What is the SMILES notation for [(1R,2R)-1-(4-nitroimidazol-1-yl)-2,3-dihydro-1H-inden-2-yl] acetate?
The canonical SMILES for [(1R,2R)-1-(4-nitroimidazol-1-yl)-2,3-dihydro-1H-inden-2-yl] acetate is CC(=O)O[C@@H]1Cc2ccccc2[C@H]1n1cnc([N+](=O)[O-])c1.
What is the InChIKey of [(1R,2R)-1-(4-nitroimidazol-1-yl)-2,3-dihydro-1H-inden-2-yl] acetate?
The InChIKey is SJJIILJKOKWWRW-TZMCWYRMSA-N. The full InChI is InChI=1S/C14H13N3O4/c1-9(18)21-12-6-10-4-2-3-5-11(10)14(12)16-7-13(15-8-16)17(19)20/h2-5,7-8,12,14H,6H2,1H3/t12-,14-/m1/s1.
What are the key properties of [(1R,2R)-1-(4-nitroimidazol-1-yl)-2,3-dihydro-1H-inden-2-yl] acetate?
[(1R,2R)-1-(4-nitroimidazol-1-yl)-2,3-dihydro-1H-inden-2-yl] acetate has a molecular weight of 287.28 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-1-(4-nitroimidazol-1-yl)-2,3-dihydro-1H-inden-2-yl] acetate is sourced from PubChem (CID 59976143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).