3,3',5-trimethyl-6'-nitrospiro[1,3-benzoxazole-2,2'-chromene]

C18H16N2O4 — CID 19084243

IUPAC3,3',5-trimethyl-6'-nitrospiro[1,3-benzoxazole-2,2'-chromene]
SMILESCC1=Cc2cc([N+](=O)[O-])ccc2OC12Oc1ccc(C)cc1N2C
InChIInChI=1S/C18H16N2O4/c1-11-4-6-17-15(8-11)19(3)18(24-17)12(2)9-13-10-14(20(21)22)5-7-16(13)23-18/h4-10H,1-3H3
InChIKeyRHEATTUZNICCAD-UHFFFAOYSA-N
MW324.34 g/mol
LogP3.88
Rot. Bonds1

About 3,3',5-trimethyl-6'-nitrospiro[1,3-benzoxazole-2,2'-chromene]

3,3',5-trimethyl-6'-nitrospiro[1,3-benzoxazole-2,2'-chromene] (PubChem CID 19084243) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is 3,3',5-trimethyl-6'-nitrospiro[1,3-benzoxazole-2,2'-chromene].

Molecular Properties

Compound Name3,3',5-trimethyl-6'-nitrospiro[1,3-benzoxazole-2,2'-chromene]
PubChem CID19084243
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Name3,3',5-trimethyl-6'-nitrospiro[1,3-benzoxazole-2,2'-chromene]
SMILESCC1=Cc2cc([N+](=O)[O-])ccc2OC12Oc1ccc(C)cc1N2C
InChIInChI=1S/C18H16N2O4/c1-11-4-6-17-15(8-11)19(3)18(24-17)12(2)9-13-10-14(20(21)22)5-7-16(13)23-18/h4-10H,1-3H3
InChIKeyRHEATTUZNICCAD-UHFFFAOYSA-N
XLogP3.88
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 53.88
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

3,5-dimethyl-6'-nitrospiro[1,3-benzoselenazole-2,2'-chromene]
CID 14716574
ethane;1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]
CID 157271788
2,2-bis(methoxymethyl)-6-nitrochromen-3-ol
CID 142629975
(5aR)-5a,6,6,8-tetramethyl-2-nitro-12H-indolo[2,1-b][1,3]benzoxazine
CID 919364
2-(3',3',5'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)acetamide
CID 4031054
2-methyl-8-nitrothianthrene 5,5,10,10-tetraoxide
CID 154173193
2,2,3,3-tetrafluoro-6-nitro-1,4-benzodioxine
CID 13255697
1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-5'-ol
CID 14766372
(2R)-6-bromo-1',3',3'-trimethyl-5'-nitrospiro[chromene-2,2'-indole]
CID 7360783
(2-methoxy-6-nitro-2-phenylchromen-3-yl)-trimethylsilane
CID 122363285
3-methyl-8-nitro-5H-benzo[b][1,4]benzoxazepin-6-one
CID 623037
N-ethyl-7-nitro-1,2,3,4-tetrahydroxanthen-4a-amine
CID 2865135

Frequently Asked Questions

What is the IUPAC name of 3,3',5-trimethyl-6'-nitrospiro[1,3-benzoxazole-2,2'-chromene]?
The IUPAC name of 3,3',5-trimethyl-6'-nitrospiro[1,3-benzoxazole-2,2'-chromene] (CID 19084243) is 3,3',5-trimethyl-6'-nitrospiro[1,3-benzoxazole-2,2'-chromene].
What is the SMILES notation for 3,3',5-trimethyl-6'-nitrospiro[1,3-benzoxazole-2,2'-chromene]?
The canonical SMILES for 3,3',5-trimethyl-6'-nitrospiro[1,3-benzoxazole-2,2'-chromene] is CC1=Cc2cc([N+](=O)[O-])ccc2OC12Oc1ccc(C)cc1N2C.
What is the InChIKey of 3,3',5-trimethyl-6'-nitrospiro[1,3-benzoxazole-2,2'-chromene]?
The InChIKey is RHEATTUZNICCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4/c1-11-4-6-17-15(8-11)19(3)18(24-17)12(2)9-13-10-14(20(21)22)5-7-16(13)23-18/h4-10H,1-3H3.
What are the key properties of 3,3',5-trimethyl-6'-nitrospiro[1,3-benzoxazole-2,2'-chromene]?
3,3',5-trimethyl-6'-nitrospiro[1,3-benzoxazole-2,2'-chromene] has a molecular weight of 324.34 g/mol, XLogP of 3.88, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3',5-trimethyl-6'-nitrospiro[1,3-benzoxazole-2,2'-chromene] is sourced from PubChem (CID 19084243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).