3,5-dimethyl-6'-nitrospiro[1,3-benzoselenazole-2,2'-chromene]

C17H14N2O3Se — CID 14716574

IUPAC3,5-dimethyl-6'-nitrospiro[1,3-benzoselenazole-2,2'-chromene]
SMILESCc1ccc2c(c1)N(C)C1(C=Cc3cc([N+](=O)[O-])ccc3O1)[Se]2
InChIInChI=1S/C17H14N2O3Se/c1-11-3-6-16-14(9-11)18(2)17(23-16)8-7-12-10-13(19(20)21)4-5-15(12)22-17/h3-10H,1-2H3
InChIKeyJAJIRTRGKSRTQT-UHFFFAOYSA-N
MW373.27 g/mol
LogP2.44
Rot. Bonds1

About 3,5-dimethyl-6'-nitrospiro[1,3-benzoselenazole-2,2'-chromene]

3,5-dimethyl-6'-nitrospiro[1,3-benzoselenazole-2,2'-chromene] (PubChem CID 14716574) has the molecular formula C17H14N2O3Se and a molecular weight of 373.27 g/mol. Its IUPAC name is 3,5-dimethyl-6'-nitrospiro[1,3-benzoselenazole-2,2'-chromene].

Molecular Properties

Compound Name3,5-dimethyl-6'-nitrospiro[1,3-benzoselenazole-2,2'-chromene]
PubChem CID14716574
Molecular FormulaC17H14N2O3Se
Molecular Weight373.27 g/mol
Exact Mass374.02
IUPAC Name3,5-dimethyl-6'-nitrospiro[1,3-benzoselenazole-2,2'-chromene]
SMILESCc1ccc2c(c1)N(C)C1(C=Cc3cc([N+](=O)[O-])ccc3O1)[Se]2
InChIInChI=1S/C17H14N2O3Se/c1-11-3-6-16-14(9-11)18(2)17(23-16)8-7-12-10-13(19(20)21)4-5-15(12)22-17/h3-10H,1-2H3
InChIKeyJAJIRTRGKSRTQT-UHFFFAOYSA-N
XLogP2.44
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.27
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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

3,3',5-trimethyl-6'-nitrospiro[1,3-benzoxazole-2,2'-chromene]
CID 19084243
2-(3',3',5'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)acetamide
CID 4031054
[6-(dimethylamino)-3,5-dimethyl-6'-nitrospiro[1,3-benzoselenazole-2,2'-chromene]-8'-yl]methanol;dihydrochloride
CID 19710708
ethane;1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]
CID 157271788
1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-5'-ol
CID 14766372
1-(6-nitro-2-propan-2-ylchromen-2-yl)pyrrolidine
CID 67873966
3',4'-dimethyl-6-nitrospiro[chromene-2,2'-indole]
CID 141087850
(2R)-6-bromo-1',3',3'-trimethyl-5'-nitrospiro[chromene-2,2'-indole]
CID 7360783
(Z)-3-(1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-5'-yl)prop-2-enal
CID 177452266
1'-butyl-5'-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]
CID 138621040
8'-ethenyl-5-methoxy-6'-nitro-3-octadecylspiro[1,3-benzoselenazole-2,2'-chromene]
CID 19743119
1',3',3'-trimethyl-5'-nitrospiro[chromene-2,2'-indole]
CID 3007719

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-6'-nitrospiro[1,3-benzoselenazole-2,2'-chromene]?
The IUPAC name of 3,5-dimethyl-6'-nitrospiro[1,3-benzoselenazole-2,2'-chromene] (CID 14716574) is 3,5-dimethyl-6'-nitrospiro[1,3-benzoselenazole-2,2'-chromene].
What is the SMILES notation for 3,5-dimethyl-6'-nitrospiro[1,3-benzoselenazole-2,2'-chromene]?
The canonical SMILES for 3,5-dimethyl-6'-nitrospiro[1,3-benzoselenazole-2,2'-chromene] is Cc1ccc2c(c1)N(C)C1(C=Cc3cc([N+](=O)[O-])ccc3O1)[Se]2.
What is the InChIKey of 3,5-dimethyl-6'-nitrospiro[1,3-benzoselenazole-2,2'-chromene]?
The InChIKey is JAJIRTRGKSRTQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3Se/c1-11-3-6-16-14(9-11)18(2)17(23-16)8-7-12-10-13(19(20)21)4-5-15(12)22-17/h3-10H,1-2H3.
What are the key properties of 3,5-dimethyl-6'-nitrospiro[1,3-benzoselenazole-2,2'-chromene]?
3,5-dimethyl-6'-nitrospiro[1,3-benzoselenazole-2,2'-chromene] has a molecular weight of 373.27 g/mol, XLogP of 2.44, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-6'-nitrospiro[1,3-benzoselenazole-2,2'-chromene] is sourced from PubChem (CID 14716574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).