(3E)-6-bromo-3-[(5-nitrothiophen-3-yl)methylidene]chromen-4-one

C14H8BrNO4S — CID 55839115

IUPAC(3E)-6-bromo-3-[(5-nitrothiophen-3-yl)methylidene]chromen-4-one
SMILESO=C1/C(=C/c2csc([N+](=O)[O-])c2)COc2ccc(Br)cc21
InChIInChI=1S/C14H8BrNO4S/c15-10-1-2-12-11(5-10)14(17)9(6-20-12)3-8-4-13(16(18)19)21-7-8/h1-5,7H,6H2/b9-3+
InChIKeyFGLSGVVMDKPMFF-YCRREMRBSA-N
MW366.19 g/mol
LogP4.08
Rot. Bonds2

About (3E)-6-bromo-3-[(5-nitrothiophen-3-yl)methylidene]chromen-4-one

(3E)-6-bromo-3-[(5-nitrothiophen-3-yl)methylidene]chromen-4-one (PubChem CID 55839115) has the molecular formula C14H8BrNO4S and a molecular weight of 366.19 g/mol. Its IUPAC name is (3E)-6-bromo-3-[(5-nitrothiophen-3-yl)methylidene]chromen-4-one.

Molecular Properties

Compound Name(3E)-6-bromo-3-[(5-nitrothiophen-3-yl)methylidene]chromen-4-one
PubChem CID55839115
Molecular FormulaC14H8BrNO4S
Molecular Weight366.19 g/mol
Exact Mass364.94
IUPAC Name(3E)-6-bromo-3-[(5-nitrothiophen-3-yl)methylidene]chromen-4-one
SMILESO=C1/C(=C/c2csc([N+](=O)[O-])c2)COc2ccc(Br)cc21
InChIInChI=1S/C14H8BrNO4S/c15-10-1-2-12-11(5-10)14(17)9(6-20-12)3-8-4-13(16(18)19)21-7-8/h1-5,7H,6H2/b9-3+
InChIKeyFGLSGVVMDKPMFF-YCRREMRBSA-N
XLogP4.08
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.19
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

(2E)-2-[(5-nitrothiophen-3-yl)methylidene]-3,4-dihydronaphthalen-1-one
CID 47286347
(3E)-6-bromo-3-[(3-hydroxyphenyl)methylidene]chromen-4-one
CID 18149932
(3E)-6-bromo-3-[(3-fluoro-4-methoxyphenyl)methylidene]chromen-4-one
CID 31247389
(3Z)-6-bromo-3-(quinolin-6-ylmethylidene)chromen-4-one
CID 55511502
3-[(4-bromophenyl)methylidene]chromen-4-one
CID 915612
(3Z)-3-[(2-nitrophenyl)methylidene]chromen-4-one
CID 2449547
(3Z)-3-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-6-methoxychromen-4-one
CID 47021523
(3E)-6-methoxy-3-[(4-methoxyphenyl)methylidene]chromen-4-one
CID 6449188
(3E)-3-[[4-(methylamino)-3-nitrophenyl]methylidene]chromen-4-one
CID 7760876
(2Z)-5-bromo-2-[(3-nitrophenyl)methylidene]-1-benzofuran-3-one
CID 18823392
(3E)-3-[[4-(4-fluorophenoxy)-3-nitrophenyl]methylidene]chromen-4-one
CID 2439174
6-methyl-3-(thiophen-2-ylmethylidene)chromen-4-one
CID 838795

Frequently Asked Questions

What is the IUPAC name of (3E)-6-bromo-3-[(5-nitrothiophen-3-yl)methylidene]chromen-4-one?
The IUPAC name of (3E)-6-bromo-3-[(5-nitrothiophen-3-yl)methylidene]chromen-4-one (CID 55839115) is (3E)-6-bromo-3-[(5-nitrothiophen-3-yl)methylidene]chromen-4-one.
What is the SMILES notation for (3E)-6-bromo-3-[(5-nitrothiophen-3-yl)methylidene]chromen-4-one?
The canonical SMILES for (3E)-6-bromo-3-[(5-nitrothiophen-3-yl)methylidene]chromen-4-one is O=C1/C(=C/c2csc([N+](=O)[O-])c2)COc2ccc(Br)cc21.
What is the InChIKey of (3E)-6-bromo-3-[(5-nitrothiophen-3-yl)methylidene]chromen-4-one?
The InChIKey is FGLSGVVMDKPMFF-YCRREMRBSA-N. The full InChI is InChI=1S/C14H8BrNO4S/c15-10-1-2-12-11(5-10)14(17)9(6-20-12)3-8-4-13(16(18)19)21-7-8/h1-5,7H,6H2/b9-3+.
What are the key properties of (3E)-6-bromo-3-[(5-nitrothiophen-3-yl)methylidene]chromen-4-one?
(3E)-6-bromo-3-[(5-nitrothiophen-3-yl)methylidene]chromen-4-one has a molecular weight of 366.19 g/mol, XLogP of 4.08, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-6-bromo-3-[(5-nitrothiophen-3-yl)methylidene]chromen-4-one is sourced from PubChem (CID 55839115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).