(3E)-7-nitro-3-(quinolin-2-ylmethylidene)-2-benzofuran-1-one

C18H10N2O4 — CID 102077269

IUPAC(3E)-7-nitro-3-(quinolin-2-ylmethylidene)-2-benzofuran-1-one
SMILESO=C1O/C(=C/c2ccc3ccccc3n2)c2cccc([N+](=O)[O-])c21
InChIInChI=1S/C18H10N2O4/c21-18-17-13(5-3-7-15(17)20(22)23)16(24-18)10-12-9-8-11-4-1-2-6-14(11)19-12/h1-10H/b16-10+
InChIKeyRLSCXOCDQSYOGY-MHWRWJLKSA-N
MW318.29 g/mol
LogP3.81
Rot. Bonds2

About (3E)-7-nitro-3-(quinolin-2-ylmethylidene)-2-benzofuran-1-one

(3E)-7-nitro-3-(quinolin-2-ylmethylidene)-2-benzofuran-1-one (PubChem CID 102077269) has the molecular formula C18H10N2O4 and a molecular weight of 318.29 g/mol. Its IUPAC name is (3E)-7-nitro-3-(quinolin-2-ylmethylidene)-2-benzofuran-1-one.

Molecular Properties

Compound Name(3E)-7-nitro-3-(quinolin-2-ylmethylidene)-2-benzofuran-1-one
PubChem CID102077269
Molecular FormulaC18H10N2O4
Molecular Weight318.29 g/mol
Exact Mass318.06
IUPAC Name(3E)-7-nitro-3-(quinolin-2-ylmethylidene)-2-benzofuran-1-one
SMILESO=C1O/C(=C/c2ccc3ccccc3n2)c2cccc([N+](=O)[O-])c21
InChIInChI=1S/C18H10N2O4/c21-18-17-13(5-3-7-15(17)20(22)23)16(24-18)10-12-9-8-11-4-1-2-6-14(11)19-12/h1-10H/b16-10+
InChIKeyRLSCXOCDQSYOGY-MHWRWJLKSA-N
XLogP3.81
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.29
LogP ≤ 53.81
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

(3Z)-3-ethylidene-7-nitro-2-benzofuran-1-one
CID 145477090
4-nitro-2-benzofuran-1,3-dione
CID 21631
3-[(3-bromo-4-fluorophenyl)methylidene]-7-nitro-2-benzofuran-1-one
CID 66593652
2-chloro-3-(2-nitrophenyl)quinoline
CID 167354575
2-[2-(6-nitro-1,3-benzodioxol-5-yl)ethenyl]quinoline
CID 2953977
(3E)-3-[(4-fluoro-3-nitrophenyl)methylidene]-2-benzofuran-1-one
CID 18444361
(3Z)-3-[(4-fluoro-3-nitrophenyl)methylidene]-2-benzofuran-1-one
CID 58823946
(2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-quinolin-2-ylpropanamide
CID 55942964
2-[(1E,3E)-4-(5-nitrofuran-2-yl)buta-1,3-dienyl]quinoline
CID 6445032
3-nitroacenaphthylene-1,2-dione
CID 71120165
11-nitrobenzo[a]phenalen-7-one
CID 11821842
N-(2-nitrophenyl)quinolin-2-amine
CID 54688542

Frequently Asked Questions

What is the IUPAC name of (3E)-7-nitro-3-(quinolin-2-ylmethylidene)-2-benzofuran-1-one?
The IUPAC name of (3E)-7-nitro-3-(quinolin-2-ylmethylidene)-2-benzofuran-1-one (CID 102077269) is (3E)-7-nitro-3-(quinolin-2-ylmethylidene)-2-benzofuran-1-one.
What is the SMILES notation for (3E)-7-nitro-3-(quinolin-2-ylmethylidene)-2-benzofuran-1-one?
The canonical SMILES for (3E)-7-nitro-3-(quinolin-2-ylmethylidene)-2-benzofuran-1-one is O=C1O/C(=C/c2ccc3ccccc3n2)c2cccc([N+](=O)[O-])c21.
What is the InChIKey of (3E)-7-nitro-3-(quinolin-2-ylmethylidene)-2-benzofuran-1-one?
The InChIKey is RLSCXOCDQSYOGY-MHWRWJLKSA-N. The full InChI is InChI=1S/C18H10N2O4/c21-18-17-13(5-3-7-15(17)20(22)23)16(24-18)10-12-9-8-11-4-1-2-6-14(11)19-12/h1-10H/b16-10+.
What are the key properties of (3E)-7-nitro-3-(quinolin-2-ylmethylidene)-2-benzofuran-1-one?
(3E)-7-nitro-3-(quinolin-2-ylmethylidene)-2-benzofuran-1-one has a molecular weight of 318.29 g/mol, XLogP of 3.81, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-7-nitro-3-(quinolin-2-ylmethylidene)-2-benzofuran-1-one is sourced from PubChem (CID 102077269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).