2-(5-nitro-2,3-dihydro-1H-inden-2-yl)ethyl acetate

C13H15NO4 — CID 25139339

IUPAC2-(5-nitro-2,3-dihydro-1H-inden-2-yl)ethyl acetate
SMILESCC(=O)OCCC1Cc2ccc([N+](=O)[O-])cc2C1
InChIInChI=1S/C13H15NO4/c1-9(15)18-5-4-10-6-11-2-3-13(14(16)17)8-12(11)7-10/h2-3,8,10H,4-7H2,1H3
InChIKeyMUXYVQKPNATYIB-UHFFFAOYSA-N
MW249.27 g/mol
LogP2.26
Rot. Bonds4

About 2-(5-nitro-2,3-dihydro-1H-inden-2-yl)ethyl acetate

2-(5-nitro-2,3-dihydro-1H-inden-2-yl)ethyl acetate (PubChem CID 25139339) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 2-(5-nitro-2,3-dihydro-1H-inden-2-yl)ethyl acetate.

Molecular Properties

Compound Name2-(5-nitro-2,3-dihydro-1H-inden-2-yl)ethyl acetate
PubChem CID25139339
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name2-(5-nitro-2,3-dihydro-1H-inden-2-yl)ethyl acetate
SMILESCC(=O)OCCC1Cc2ccc([N+](=O)[O-])cc2C1
InChIInChI=1S/C13H15NO4/c1-9(15)18-5-4-10-6-11-2-3-13(14(16)17)8-12(11)7-10/h2-3,8,10H,4-7H2,1H3
InChIKeyMUXYVQKPNATYIB-UHFFFAOYSA-N
XLogP2.26
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 52.26
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

(2S)-5-nitro-2,3-dihydro-1H-inden-2-amine;hydrochloride
CID 56972107
7-nitro-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride
CID 23298420
1-(3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)propan-2-one
CID 147447965
2-(3-oxocyclobutyl)ethyl acetate
CID 72736668
N-methyl-5-nitro-N-[2-(4-nitrophenyl)ethyl]-2,3-dihydro-1H-inden-2-amine
CID 14835241
(2-hydroxy-5-nitrophenyl)methyl acetate
CID 68967158
acetyloxymethyl 4-nitrobenzoate
CID 141015778
5-(4-nitrophenyl)pentyl acetate
CID 101451915
6-nitro-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 86114706
2-(N-methyl-4-nitroanilino)ethyl acetate
CID 91724161
tert-butyl-dimethyl-[(6-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)methoxy]silane
CID 23377906
tert-butyl (3S)-3-acetyl-6-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 118507531

Frequently Asked Questions

What is the IUPAC name of 2-(5-nitro-2,3-dihydro-1H-inden-2-yl)ethyl acetate?
The IUPAC name of 2-(5-nitro-2,3-dihydro-1H-inden-2-yl)ethyl acetate (CID 25139339) is 2-(5-nitro-2,3-dihydro-1H-inden-2-yl)ethyl acetate.
What is the SMILES notation for 2-(5-nitro-2,3-dihydro-1H-inden-2-yl)ethyl acetate?
The canonical SMILES for 2-(5-nitro-2,3-dihydro-1H-inden-2-yl)ethyl acetate is CC(=O)OCCC1Cc2ccc([N+](=O)[O-])cc2C1.
What is the InChIKey of 2-(5-nitro-2,3-dihydro-1H-inden-2-yl)ethyl acetate?
The InChIKey is MUXYVQKPNATYIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-9(15)18-5-4-10-6-11-2-3-13(14(16)17)8-12(11)7-10/h2-3,8,10H,4-7H2,1H3.
What are the key properties of 2-(5-nitro-2,3-dihydro-1H-inden-2-yl)ethyl acetate?
2-(5-nitro-2,3-dihydro-1H-inden-2-yl)ethyl acetate has a molecular weight of 249.27 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-nitro-2,3-dihydro-1H-inden-2-yl)ethyl acetate is sourced from PubChem (CID 25139339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).