(3Z)-3-ethylidene-7-nitro-2-benzofuran-1-one

C10H7NO4 — CID 145477090

IUPAC(3Z)-3-ethylidene-7-nitro-2-benzofuran-1-one
SMILESC/C=C1\OC(=O)c2c1cccc2[N+](=O)[O-]
InChIInChI=1S/C10H7NO4/c1-2-8-6-4-3-5-7(11(13)14)9(6)10(12)15-8/h2-5H,1H3/b8-2-
InChIKeyNLKAJDZEENAGGW-WAPJZHGLSA-N
MW205.17 g/mol
LogP2.13
Rot. Bonds1

About (3Z)-3-ethylidene-7-nitro-2-benzofuran-1-one

(3Z)-3-ethylidene-7-nitro-2-benzofuran-1-one (PubChem CID 145477090) has the molecular formula C10H7NO4 and a molecular weight of 205.17 g/mol. Its IUPAC name is (3Z)-3-ethylidene-7-nitro-2-benzofuran-1-one.

Molecular Properties

Compound Name(3Z)-3-ethylidene-7-nitro-2-benzofuran-1-one
PubChem CID145477090
Molecular FormulaC10H7NO4
Molecular Weight205.17 g/mol
Exact Mass205.04
IUPAC Name(3Z)-3-ethylidene-7-nitro-2-benzofuran-1-one
SMILESC/C=C1\OC(=O)c2c1cccc2[N+](=O)[O-]
InChIInChI=1S/C10H7NO4/c1-2-8-6-4-3-5-7(11(13)14)9(6)10(12)15-8/h2-5H,1H3/b8-2-
InChIKeyNLKAJDZEENAGGW-WAPJZHGLSA-N
XLogP2.13
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.17
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

4-nitro-2-benzofuran-1,3-dione
CID 21631
(3E)-7-nitro-3-(quinolin-2-ylmethylidene)-2-benzofuran-1-one
CID 102077269
3-[(3-bromo-4-fluorophenyl)methylidene]-7-nitro-2-benzofuran-1-one
CID 66593652
3-ethylidene-7-(trifluoromethyl)-2-benzofuran-1-one
CID 162538872
2-tert-butyl-4-nitroisoindole-1,3-dione
CID 5220044
4-nitroisoindole-1,3-dione
CID 11779
1,8-dinitroanthracene-9,10-dione;ethanol
CID 159527606
(3E)-3-[(3-bromo-4-fluorophenyl)methylidene]-4-nitro-2-benzofuran-1-one
CID 69098574
sodium;1-nitroanthracene-9,10-dione;sulfanide
CID 174790562
anthracene-9,10-dione;1,2-dinitrobenzene
CID 174782436
(2S)-2-acetyl-4-nitroindene-1,3-dione
CID 98043074
11-nitrobenzo[a]phenalen-7-one
CID 11821842

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-ethylidene-7-nitro-2-benzofuran-1-one?
The IUPAC name of (3Z)-3-ethylidene-7-nitro-2-benzofuran-1-one (CID 145477090) is (3Z)-3-ethylidene-7-nitro-2-benzofuran-1-one.
What is the SMILES notation for (3Z)-3-ethylidene-7-nitro-2-benzofuran-1-one?
The canonical SMILES for (3Z)-3-ethylidene-7-nitro-2-benzofuran-1-one is C/C=C1\OC(=O)c2c1cccc2[N+](=O)[O-].
What is the InChIKey of (3Z)-3-ethylidene-7-nitro-2-benzofuran-1-one?
The InChIKey is NLKAJDZEENAGGW-WAPJZHGLSA-N. The full InChI is InChI=1S/C10H7NO4/c1-2-8-6-4-3-5-7(11(13)14)9(6)10(12)15-8/h2-5H,1H3/b8-2-.
What are the key properties of (3Z)-3-ethylidene-7-nitro-2-benzofuran-1-one?
(3Z)-3-ethylidene-7-nitro-2-benzofuran-1-one has a molecular weight of 205.17 g/mol, XLogP of 2.13, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-ethylidene-7-nitro-2-benzofuran-1-one is sourced from PubChem (CID 145477090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).