ethyl 2-[(3-nitro-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]butanoate

C16H21NO5 — CID 70169451

IUPACethyl 2-[(3-nitro-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]butanoate
SMILESCCOC(=O)C(CC)Oc1cc2c(cc1[N+](=O)[O-])CCCC2
InChIInChI=1S/C16H21NO5/c1-3-14(16(18)21-4-2)22-15-10-12-8-6-5-7-11(12)9-13(15)17(19)20/h9-10,14H,3-8H2,1-2H3
InChIKeyXJARINLSRFFMMC-UHFFFAOYSA-N
MW307.35 g/mol
LogP3.19
Rot. Bonds6

About ethyl 2-[(3-nitro-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]butanoate

ethyl 2-[(3-nitro-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]butanoate (PubChem CID 70169451) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is ethyl 2-[(3-nitro-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]butanoate.

Molecular Properties

Compound Nameethyl 2-[(3-nitro-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]butanoate
PubChem CID70169451
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Nameethyl 2-[(3-nitro-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]butanoate
SMILESCCOC(=O)C(CC)Oc1cc2c(cc1[N+](=O)[O-])CCCC2
InChIInChI=1S/C16H21NO5/c1-3-14(16(18)21-4-2)22-15-10-12-8-6-5-7-11(12)9-13(15)17(19)20/h9-10,14H,3-8H2,1-2H3
InChIKeyXJARINLSRFFMMC-UHFFFAOYSA-N
XLogP3.19
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.19
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-(5-chloro-2-nitrophenoxy)butanoate
CID 64662459
ethyl 2-(4-methoxy-2-nitrophenoxy)butanoate
CID 60656318
2-[(3-nitro-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]propanoic acid
CID 22622895
ethyl 2-[4-(methylaminomethyl)-2-nitrophenoxy]butanoate
CID 64667305
ethyl 2-[(4-nitro-2,3-dihydro-1H-inden-5-yl)oxy]butanoate
CID 70168547
2-(4,5-dichloro-2-nitrophenoxy)butanoic acid
CID 57418653
ethyl 2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)pentanoate
CID 83038168
ethyl (2S)-2-(4-nitrophenoxy)butanoate
CID 95358569
2-[5-(aminomethyl)-2-nitrophenoxy]butanamide
CID 62900391
2-(4,5-dichloro-2-nitrophenoxy)butanehydrazide
CID 107501714
2-[4-(hydroxymethyl)-2-nitrophenoxy]butanamide
CID 55132583
4-(1-amino-1-oxobutan-2-yl)oxy-2-methyl-5-nitrobenzenesulfonyl chloride
CID 82912550

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-nitro-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]butanoate?
The IUPAC name of ethyl 2-[(3-nitro-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]butanoate (CID 70169451) is ethyl 2-[(3-nitro-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]butanoate.
What is the SMILES notation for ethyl 2-[(3-nitro-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]butanoate?
The canonical SMILES for ethyl 2-[(3-nitro-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]butanoate is CCOC(=O)C(CC)Oc1cc2c(cc1[N+](=O)[O-])CCCC2.
What is the InChIKey of ethyl 2-[(3-nitro-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]butanoate?
The InChIKey is XJARINLSRFFMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5/c1-3-14(16(18)21-4-2)22-15-10-12-8-6-5-7-11(12)9-13(15)17(19)20/h9-10,14H,3-8H2,1-2H3.
What are the key properties of ethyl 2-[(3-nitro-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]butanoate?
ethyl 2-[(3-nitro-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]butanoate has a molecular weight of 307.35 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-nitro-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]butanoate is sourced from PubChem (CID 70169451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).