1,3,3-trimethyl-5'-nitrospiro[indole-2,2'-pyran]

C15H16N2O3 — CID 58596619

IUPAC1,3,3-trimethyl-5'-nitrospiro[indole-2,2'-pyran]
SMILESCN1c2ccccc2C(C)(C)C12C=CC([N+](=O)[O-])=CO2
InChIInChI=1S/C15H16N2O3/c1-14(2)12-6-4-5-7-13(12)16(3)15(14)9-8-11(10-20-15)17(18)19/h4-10H,1-3H3
InChIKeyFTUPZNIRRCOOSC-UHFFFAOYSA-N
MW272.30 g/mol
LogP2.81
Rot. Bonds1

About 1,3,3-trimethyl-5'-nitrospiro[indole-2,2'-pyran]

1,3,3-trimethyl-5'-nitrospiro[indole-2,2'-pyran] (PubChem CID 58596619) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is 1,3,3-trimethyl-5'-nitrospiro[indole-2,2'-pyran].

Molecular Properties

Compound Name1,3,3-trimethyl-5'-nitrospiro[indole-2,2'-pyran]
PubChem CID58596619
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name1,3,3-trimethyl-5'-nitrospiro[indole-2,2'-pyran]
SMILESCN1c2ccccc2C(C)(C)C12C=CC([N+](=O)[O-])=CO2
InChIInChI=1S/C15H16N2O3/c1-14(2)12-6-4-5-7-13(12)16(3)15(14)9-8-11(10-20-15)17(18)19/h4-10H,1-3H3
InChIKeyFTUPZNIRRCOOSC-UHFFFAOYSA-N
XLogP2.81
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.81
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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Frequently Asked Questions

What is the IUPAC name of 1,3,3-trimethyl-5'-nitrospiro[indole-2,2'-pyran]?
The IUPAC name of 1,3,3-trimethyl-5'-nitrospiro[indole-2,2'-pyran] (CID 58596619) is 1,3,3-trimethyl-5'-nitrospiro[indole-2,2'-pyran].
What is the SMILES notation for 1,3,3-trimethyl-5'-nitrospiro[indole-2,2'-pyran]?
The canonical SMILES for 1,3,3-trimethyl-5'-nitrospiro[indole-2,2'-pyran] is CN1c2ccccc2C(C)(C)C12C=CC([N+](=O)[O-])=CO2.
What is the InChIKey of 1,3,3-trimethyl-5'-nitrospiro[indole-2,2'-pyran]?
The InChIKey is FTUPZNIRRCOOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-14(2)12-6-4-5-7-13(12)16(3)15(14)9-8-11(10-20-15)17(18)19/h4-10H,1-3H3.
What are the key properties of 1,3,3-trimethyl-5'-nitrospiro[indole-2,2'-pyran]?
1,3,3-trimethyl-5'-nitrospiro[indole-2,2'-pyran] has a molecular weight of 272.30 g/mol, XLogP of 2.81, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3-trimethyl-5'-nitrospiro[indole-2,2'-pyran] is sourced from PubChem (CID 58596619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).