(2E)-2-[(5-nitrothiophen-3-yl)methylidene]-3,4-dihydronaphthalen-1-one

C15H11NO3S — CID 47286347

IUPAC(2E)-2-[(5-nitrothiophen-3-yl)methylidene]-3,4-dihydronaphthalen-1-one
SMILESO=C1/C(=C/c2csc([N+](=O)[O-])c2)CCc2ccccc21
InChIInChI=1S/C15H11NO3S/c17-15-12(6-5-11-3-1-2-4-13(11)15)7-10-8-14(16(18)19)20-9-10/h1-4,7-9H,5-6H2/b12-7+
InChIKeyRYXAMBISGULLIS-KPKJPENVSA-N
MW285.32 g/mol
LogP3.87
Rot. Bonds2

About (2E)-2-[(5-nitrothiophen-3-yl)methylidene]-3,4-dihydronaphthalen-1-one

(2E)-2-[(5-nitrothiophen-3-yl)methylidene]-3,4-dihydronaphthalen-1-one (PubChem CID 47286347) has the molecular formula C15H11NO3S and a molecular weight of 285.32 g/mol. Its IUPAC name is (2E)-2-[(5-nitrothiophen-3-yl)methylidene]-3,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name(2E)-2-[(5-nitrothiophen-3-yl)methylidene]-3,4-dihydronaphthalen-1-one
PubChem CID47286347
Molecular FormulaC15H11NO3S
Molecular Weight285.32 g/mol
Exact Mass285.05
IUPAC Name(2E)-2-[(5-nitrothiophen-3-yl)methylidene]-3,4-dihydronaphthalen-1-one
SMILESO=C1/C(=C/c2csc([N+](=O)[O-])c2)CCc2ccccc21
InChIInChI=1S/C15H11NO3S/c17-15-12(6-5-11-3-1-2-4-13(11)15)7-10-8-14(16(18)19)20-9-10/h1-4,7-9H,5-6H2/b12-7+
InChIKeyRYXAMBISGULLIS-KPKJPENVSA-N
XLogP3.87
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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 (2E)-2-[(5-nitrothiophen-3-yl)methylidene]-3,4-dihydronaphthalen-1-one?
The IUPAC name of (2E)-2-[(5-nitrothiophen-3-yl)methylidene]-3,4-dihydronaphthalen-1-one (CID 47286347) is (2E)-2-[(5-nitrothiophen-3-yl)methylidene]-3,4-dihydronaphthalen-1-one.
What is the SMILES notation for (2E)-2-[(5-nitrothiophen-3-yl)methylidene]-3,4-dihydronaphthalen-1-one?
The canonical SMILES for (2E)-2-[(5-nitrothiophen-3-yl)methylidene]-3,4-dihydronaphthalen-1-one is O=C1/C(=C/c2csc([N+](=O)[O-])c2)CCc2ccccc21.
What is the InChIKey of (2E)-2-[(5-nitrothiophen-3-yl)methylidene]-3,4-dihydronaphthalen-1-one?
The InChIKey is RYXAMBISGULLIS-KPKJPENVSA-N. The full InChI is InChI=1S/C15H11NO3S/c17-15-12(6-5-11-3-1-2-4-13(11)15)7-10-8-14(16(18)19)20-9-10/h1-4,7-9H,5-6H2/b12-7+.
What are the key properties of (2E)-2-[(5-nitrothiophen-3-yl)methylidene]-3,4-dihydronaphthalen-1-one?
(2E)-2-[(5-nitrothiophen-3-yl)methylidene]-3,4-dihydronaphthalen-1-one has a molecular weight of 285.32 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(5-nitrothiophen-3-yl)methylidene]-3,4-dihydronaphthalen-1-one is sourced from PubChem (CID 47286347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).