ethyl 2-[(4-nitro-2,3-dihydro-1H-inden-5-yl)oxy]butanoate

C15H19NO5 — CID 70168547

IUPACethyl 2-[(4-nitro-2,3-dihydro-1H-inden-5-yl)oxy]butanoate
SMILESCCOC(=O)C(CC)Oc1ccc2c(c1[N+](=O)[O-])CCC2
InChIInChI=1S/C15H19NO5/c1-3-12(15(17)20-4-2)21-13-9-8-10-6-5-7-11(10)14(13)16(18)19/h8-9,12H,3-7H2,1-2H3
InChIKeyFLEZDDFUIDQXSO-UHFFFAOYSA-N
MW293.32 g/mol
LogP2.80
Rot. Bonds6

About ethyl 2-[(4-nitro-2,3-dihydro-1H-inden-5-yl)oxy]butanoate

ethyl 2-[(4-nitro-2,3-dihydro-1H-inden-5-yl)oxy]butanoate (PubChem CID 70168547) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is ethyl 2-[(4-nitro-2,3-dihydro-1H-inden-5-yl)oxy]butanoate.

Molecular Properties

Compound Nameethyl 2-[(4-nitro-2,3-dihydro-1H-inden-5-yl)oxy]butanoate
PubChem CID70168547
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Nameethyl 2-[(4-nitro-2,3-dihydro-1H-inden-5-yl)oxy]butanoate
SMILESCCOC(=O)C(CC)Oc1ccc2c(c1[N+](=O)[O-])CCC2
InChIInChI=1S/C15H19NO5/c1-3-12(15(17)20-4-2)21-13-9-8-10-6-5-7-11(10)14(13)16(18)19/h8-9,12H,3-7H2,1-2H3
InChIKeyFLEZDDFUIDQXSO-UHFFFAOYSA-N
XLogP2.80
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

ethyl 2-[(3-nitro-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]butanoate
CID 70169451
ethyl 2-(3-acetyl-2-nitrophenoxy)butanoate
CID 139715530
6-methyl-5-nitro-1,2,3,4-tetrahydronaphthalene
CID 12835978
2-[(4-nitro-3-oxo-1,2-dihydroinden-5-yl)oxy]butanoic acid
CID 67624355
ethyl 2-(4-methoxy-2-nitrophenoxy)butanoate
CID 60656318
ethyl (2S)-2-(4-nitrophenoxy)butanoate
CID 95358569
ethyl 2-(5-chloro-2-nitrophenoxy)butanoate
CID 64662459
2-(1-ethoxy-1-oxobutan-2-yl)oxy-5-methylbenzoic acid
CID 64662565
ethyl 2-[4-(methylaminomethyl)-2-nitrophenoxy]butanoate
CID 64667305
ethyl 2-(4-carbamothioyl-2-ethoxyphenoxy)butanoate
CID 64663367
ethyl 2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)pentanoate
CID 83038168
2-[(1-nitro-8-oxo-6,7-dihydro-5H-naphthalen-2-yl)oxy]propanoic acid
CID 22622963

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-nitro-2,3-dihydro-1H-inden-5-yl)oxy]butanoate?
The IUPAC name of ethyl 2-[(4-nitro-2,3-dihydro-1H-inden-5-yl)oxy]butanoate (CID 70168547) is ethyl 2-[(4-nitro-2,3-dihydro-1H-inden-5-yl)oxy]butanoate.
What is the SMILES notation for ethyl 2-[(4-nitro-2,3-dihydro-1H-inden-5-yl)oxy]butanoate?
The canonical SMILES for ethyl 2-[(4-nitro-2,3-dihydro-1H-inden-5-yl)oxy]butanoate is CCOC(=O)C(CC)Oc1ccc2c(c1[N+](=O)[O-])CCC2.
What is the InChIKey of ethyl 2-[(4-nitro-2,3-dihydro-1H-inden-5-yl)oxy]butanoate?
The InChIKey is FLEZDDFUIDQXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5/c1-3-12(15(17)20-4-2)21-13-9-8-10-6-5-7-11(10)14(13)16(18)19/h8-9,12H,3-7H2,1-2H3.
What are the key properties of ethyl 2-[(4-nitro-2,3-dihydro-1H-inden-5-yl)oxy]butanoate?
ethyl 2-[(4-nitro-2,3-dihydro-1H-inden-5-yl)oxy]butanoate has a molecular weight of 293.32 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-nitro-2,3-dihydro-1H-inden-5-yl)oxy]butanoate is sourced from PubChem (CID 70168547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).