(3S,3'R)-2',2'-dimethyl-3'-(4-nitrophenyl)spiro[1-benzofuran-3,1'-cyclopropane]-2-one

C18H15NO4 — CID 139228680

IUPAC(3S,3'R)-2',2'-dimethyl-3'-(4-nitrophenyl)spiro[1-benzofuran-3,1'-cyclopropane]-2-one
SMILESCC1(C)[C@@H](c2ccc([N+](=O)[O-])cc2)[C@]12C(=O)Oc1ccccc12
InChIInChI=1S/C18H15NO4/c1-17(2)15(11-7-9-12(10-8-11)19(21)22)18(17)13-5-3-4-6-14(13)23-16(18)20/h3-10,15H,1-2H3/t15-,18-/m1/s1
InChIKeyGLFBTELWBWCKAQ-CRAIPNDOSA-N
MW309.32 g/mol
LogP3.58
Rot. Bonds2

About (3S,3'R)-2',2'-dimethyl-3'-(4-nitrophenyl)spiro[1-benzofuran-3,1'-cyclopropane]-2-one

(3S,3'R)-2',2'-dimethyl-3'-(4-nitrophenyl)spiro[1-benzofuran-3,1'-cyclopropane]-2-one (PubChem CID 139228680) has the molecular formula C18H15NO4 and a molecular weight of 309.32 g/mol. Its IUPAC name is (3S,3'R)-2',2'-dimethyl-3'-(4-nitrophenyl)spiro[1-benzofuran-3,1'-cyclopropane]-2-one.

Molecular Properties

Compound Name(3S,3'R)-2',2'-dimethyl-3'-(4-nitrophenyl)spiro[1-benzofuran-3,1'-cyclopropane]-2-one
PubChem CID139228680
Molecular FormulaC18H15NO4
Molecular Weight309.32 g/mol
Exact Mass309.10
IUPAC Name(3S,3'R)-2',2'-dimethyl-3'-(4-nitrophenyl)spiro[1-benzofuran-3,1'-cyclopropane]-2-one
SMILESCC1(C)[C@@H](c2ccc([N+](=O)[O-])cc2)[C@]12C(=O)Oc1ccccc12
InChIInChI=1S/C18H15NO4/c1-17(2)15(11-7-9-12(10-8-11)19(21)22)18(17)13-5-3-4-6-14(13)23-16(18)20/h3-10,15H,1-2H3/t15-,18-/m1/s1
InChIKeyGLFBTELWBWCKAQ-CRAIPNDOSA-N
XLogP3.58
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 53.58
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-(4-nitrophenyl)-1,3-benzodioxole
CID 53305093
3-(4-nitrophenyl)-3H-1-benzofuran-2-one
CID 11334299
N-methyl-4-nitro-N-phenylaniline
CID 11287619
2,2,4-trimethyl-5-(4-nitrophenyl)-1,3-dioxolane
CID 131850091
2-(4-nitrophenyl)-3-propan-2-yloxirane
CID 175233760
1-methyl-3-(4-nitrophenyl)-6,6-diphenyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 2928138
(2S,3S)-3-hydroxy-2-(4-nitrophenyl)-2,3-dihydrochromen-4-one
CID 155544931
CID 101429522
CID 101429522
6,6-dimethyl-2-(4-nitrophenyl)-5,7-dioxaspiro[2.5]octane-4,8-dione
CID 13416112
(2S)-2-(4-methoxyphenyl)-6,6-dimethyl-1-(4-nitrophenyl)-5,7-dioxaspiro[2.5]octane-4,8-dione
CID 134832293
(2R,4S,6S)-2,4-bis(4-nitrophenyl)-6-phenyl-1,3-dioxane
CID 100817075
(3S)-3-(4-nitrophenyl)-3-propan-2-yloxy-2H-1-benzofuran
CID 673286

Frequently Asked Questions

What is the IUPAC name of (3S,3'R)-2',2'-dimethyl-3'-(4-nitrophenyl)spiro[1-benzofuran-3,1'-cyclopropane]-2-one?
The IUPAC name of (3S,3'R)-2',2'-dimethyl-3'-(4-nitrophenyl)spiro[1-benzofuran-3,1'-cyclopropane]-2-one (CID 139228680) is (3S,3'R)-2',2'-dimethyl-3'-(4-nitrophenyl)spiro[1-benzofuran-3,1'-cyclopropane]-2-one.
What is the SMILES notation for (3S,3'R)-2',2'-dimethyl-3'-(4-nitrophenyl)spiro[1-benzofuran-3,1'-cyclopropane]-2-one?
The canonical SMILES for (3S,3'R)-2',2'-dimethyl-3'-(4-nitrophenyl)spiro[1-benzofuran-3,1'-cyclopropane]-2-one is CC1(C)[C@@H](c2ccc([N+](=O)[O-])cc2)[C@]12C(=O)Oc1ccccc12.
What is the InChIKey of (3S,3'R)-2',2'-dimethyl-3'-(4-nitrophenyl)spiro[1-benzofuran-3,1'-cyclopropane]-2-one?
The InChIKey is GLFBTELWBWCKAQ-CRAIPNDOSA-N. The full InChI is InChI=1S/C18H15NO4/c1-17(2)15(11-7-9-12(10-8-11)19(21)22)18(17)13-5-3-4-6-14(13)23-16(18)20/h3-10,15H,1-2H3/t15-,18-/m1/s1.
What are the key properties of (3S,3'R)-2',2'-dimethyl-3'-(4-nitrophenyl)spiro[1-benzofuran-3,1'-cyclopropane]-2-one?
(3S,3'R)-2',2'-dimethyl-3'-(4-nitrophenyl)spiro[1-benzofuran-3,1'-cyclopropane]-2-one has a molecular weight of 309.32 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3'R)-2',2'-dimethyl-3'-(4-nitrophenyl)spiro[1-benzofuran-3,1'-cyclopropane]-2-one is sourced from PubChem (CID 139228680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).