ethyl (2S)-2-[(2S)-but-3-en-2-yl]-7-nitro-1-oxo-3,4-dihydronaphthalene-2-carboxylate

C17H19NO5 — CID 134956274

IUPACethyl (2S)-2-[(2S)-but-3-en-2-yl]-7-nitro-1-oxo-3,4-dihydronaphthalene-2-carboxylate
SMILESC=C[C@H](C)[C@@]1(C(=O)OCC)CCc2ccc([N+](=O)[O-])cc2C1=O
InChIInChI=1S/C17H19NO5/c1-4-11(3)17(16(20)23-5-2)9-8-12-6-7-13(18(21)22)10-14(12)15(17)19/h4,6-7,10-11H,1,5,8-9H2,2-3H3/t11-,17-/m0/s1
InChIKeyWDBYJFRGIKQIDL-GTNSWQLSSA-N
MW317.34 g/mol
LogP3.10
Rot. Bonds5

About ethyl (2S)-2-[(2S)-but-3-en-2-yl]-7-nitro-1-oxo-3,4-dihydronaphthalene-2-carboxylate

ethyl (2S)-2-[(2S)-but-3-en-2-yl]-7-nitro-1-oxo-3,4-dihydronaphthalene-2-carboxylate (PubChem CID 134956274) has the molecular formula C17H19NO5 and a molecular weight of 317.34 g/mol. Its IUPAC name is ethyl (2S)-2-[(2S)-but-3-en-2-yl]-7-nitro-1-oxo-3,4-dihydronaphthalene-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-2-[(2S)-but-3-en-2-yl]-7-nitro-1-oxo-3,4-dihydronaphthalene-2-carboxylate
PubChem CID134956274
Molecular FormulaC17H19NO5
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Nameethyl (2S)-2-[(2S)-but-3-en-2-yl]-7-nitro-1-oxo-3,4-dihydronaphthalene-2-carboxylate
SMILESC=C[C@H](C)[C@@]1(C(=O)OCC)CCc2ccc([N+](=O)[O-])cc2C1=O
InChIInChI=1S/C17H19NO5/c1-4-11(3)17(16(20)23-5-2)9-8-12-6-7-13(18(21)22)10-14(12)15(17)19/h4,6-7,10-11H,1,5,8-9H2,2-3H3/t11-,17-/m0/s1
InChIKeyWDBYJFRGIKQIDL-GTNSWQLSSA-N
XLogP3.10
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(2S)-but-3-en-2-yl]-7-nitro-1-oxo-3,4-dihydronaphthalene-2-carboxylate?
The IUPAC name of ethyl (2S)-2-[(2S)-but-3-en-2-yl]-7-nitro-1-oxo-3,4-dihydronaphthalene-2-carboxylate (CID 134956274) is ethyl (2S)-2-[(2S)-but-3-en-2-yl]-7-nitro-1-oxo-3,4-dihydronaphthalene-2-carboxylate.
What is the SMILES notation for ethyl (2S)-2-[(2S)-but-3-en-2-yl]-7-nitro-1-oxo-3,4-dihydronaphthalene-2-carboxylate?
The canonical SMILES for ethyl (2S)-2-[(2S)-but-3-en-2-yl]-7-nitro-1-oxo-3,4-dihydronaphthalene-2-carboxylate is C=C[C@H](C)[C@@]1(C(=O)OCC)CCc2ccc([N+](=O)[O-])cc2C1=O.
What is the InChIKey of ethyl (2S)-2-[(2S)-but-3-en-2-yl]-7-nitro-1-oxo-3,4-dihydronaphthalene-2-carboxylate?
The InChIKey is WDBYJFRGIKQIDL-GTNSWQLSSA-N. The full InChI is InChI=1S/C17H19NO5/c1-4-11(3)17(16(20)23-5-2)9-8-12-6-7-13(18(21)22)10-14(12)15(17)19/h4,6-7,10-11H,1,5,8-9H2,2-3H3/t11-,17-/m0/s1.
What are the key properties of ethyl (2S)-2-[(2S)-but-3-en-2-yl]-7-nitro-1-oxo-3,4-dihydronaphthalene-2-carboxylate?
ethyl (2S)-2-[(2S)-but-3-en-2-yl]-7-nitro-1-oxo-3,4-dihydronaphthalene-2-carboxylate has a molecular weight of 317.34 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(2S)-but-3-en-2-yl]-7-nitro-1-oxo-3,4-dihydronaphthalene-2-carboxylate is sourced from PubChem (CID 134956274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).