[(1R)-1-(3-nitrophenyl)ethyl] 2-(2,3-dihydro-1H-inden-5-yl)acetate

C19H19NO4 — CID 8949679

IUPAC[(1R)-1-(3-nitrophenyl)ethyl] 2-(2,3-dihydro-1H-inden-5-yl)acetate
SMILESC[C@@H](OC(=O)Cc1ccc2c(c1)CCC2)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H19NO4/c1-13(16-5-3-7-18(12-16)20(22)23)24-19(21)11-14-8-9-15-4-2-6-17(15)10-14/h3,5,7-10,12-13H,2,4,6,11H2,1H3/t13-/m1/s1
InChIKeyMPIZVVCYMHOIGA-CYBMUJFWSA-N
MW325.36 g/mol
LogP3.93
Rot. Bonds5

About [(1R)-1-(3-nitrophenyl)ethyl] 2-(2,3-dihydro-1H-inden-5-yl)acetate

[(1R)-1-(3-nitrophenyl)ethyl] 2-(2,3-dihydro-1H-inden-5-yl)acetate (PubChem CID 8949679) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is [(1R)-1-(3-nitrophenyl)ethyl] 2-(2,3-dihydro-1H-inden-5-yl)acetate.

Molecular Properties

Compound Name[(1R)-1-(3-nitrophenyl)ethyl] 2-(2,3-dihydro-1H-inden-5-yl)acetate
PubChem CID8949679
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name[(1R)-1-(3-nitrophenyl)ethyl] 2-(2,3-dihydro-1H-inden-5-yl)acetate
SMILESC[C@@H](OC(=O)Cc1ccc2c(c1)CCC2)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H19NO4/c1-13(16-5-3-7-18(12-16)20(22)23)24-19(21)11-14-8-9-15-4-2-6-17(15)10-14/h3,5,7-10,12-13H,2,4,6,11H2,1H3/t13-/m1/s1
InChIKeyMPIZVVCYMHOIGA-CYBMUJFWSA-N
XLogP3.93
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 53.93
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

5-[(1S)-1-(3-nitrophenyl)ethoxy]-2,3-dihydro-1H-indene
CID 9354137
[(1R)-1-(3-nitrophenyl)ethyl] 2-(4-acetamidophenyl)acetate
CID 9060880
N'-[2-(2,3-dihydro-1H-inden-5-yl)acetyl]-3-nitrobenzohydrazide
CID 8573535
[(1R)-1-(3-nitrophenyl)ethyl] 2-(4-propan-2-ylphenoxy)acetate
CID 9060375
1-(3-nitrophenyl)ethyl 3-chloro-3,3-bis(methylsulfonyl)propanoate
CID 87675722
[(1R)-1-(3-nitrophenyl)ethyl] 3-(methoxymethyl)benzoate
CID 8998595
[(1S)-1-(3-nitrophenyl)ethyl] 2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetate
CID 9385367
[(1S)-1-(3-nitrophenyl)ethyl] 3-(benzenesulfonamido)propanoate
CID 8879908
[(1R)-1-(3-nitrophenyl)ethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 8852093
(1S,6S)-6-[(1S)-1-(3-nitrophenyl)ethoxy]carbonylcyclohex-3-ene-1-carboxylic acid
CID 40558460
propan-2-yl 2-(4-nitrophenyl)acetate
CID 86145562
[(1R)-1-(3-nitrophenyl)ethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8727377

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(3-nitrophenyl)ethyl] 2-(2,3-dihydro-1H-inden-5-yl)acetate?
The IUPAC name of [(1R)-1-(3-nitrophenyl)ethyl] 2-(2,3-dihydro-1H-inden-5-yl)acetate (CID 8949679) is [(1R)-1-(3-nitrophenyl)ethyl] 2-(2,3-dihydro-1H-inden-5-yl)acetate.
What is the SMILES notation for [(1R)-1-(3-nitrophenyl)ethyl] 2-(2,3-dihydro-1H-inden-5-yl)acetate?
The canonical SMILES for [(1R)-1-(3-nitrophenyl)ethyl] 2-(2,3-dihydro-1H-inden-5-yl)acetate is C[C@@H](OC(=O)Cc1ccc2c(c1)CCC2)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [(1R)-1-(3-nitrophenyl)ethyl] 2-(2,3-dihydro-1H-inden-5-yl)acetate?
The InChIKey is MPIZVVCYMHOIGA-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H19NO4/c1-13(16-5-3-7-18(12-16)20(22)23)24-19(21)11-14-8-9-15-4-2-6-17(15)10-14/h3,5,7-10,12-13H,2,4,6,11H2,1H3/t13-/m1/s1.
What are the key properties of [(1R)-1-(3-nitrophenyl)ethyl] 2-(2,3-dihydro-1H-inden-5-yl)acetate?
[(1R)-1-(3-nitrophenyl)ethyl] 2-(2,3-dihydro-1H-inden-5-yl)acetate has a molecular weight of 325.36 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(3-nitrophenyl)ethyl] 2-(2,3-dihydro-1H-inden-5-yl)acetate is sourced from PubChem (CID 8949679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).